Publications

Outside Front Cover: Subsurface Stabilization of Interstitial Pt Atoms on CeO₂ (111): Rethinking Single‐Atom Catalyst Architectures
Chen, S.; Yu, Z.; Wang, J.; Jelic, J.; Li, W.; Studt, F.; Wang, Y.; Wöll, C.
2026. Angewandte Chemie International Edition. doi:10.1002/anie.2026-m1105080700

Ni nanoparticles modeling dataset for "The interplay of nanoparticle size and reaction temperature limits the ammonia decomposition kinetics on dual-site Ni catalysts"
Sireci, E.; Studt, F.
2026, June 3. doi:10.35097/spn1rpq1a1pqxghz

Atomistic Simulation of Solid- and Liquid-Phase Redox Processes in Iron–Oxygen System. PhD dissertation
Maliugin, A.
2026, June 2. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000193600

Understanding the Selectivity of Selective Oxidation of Propane to Acrylic Acid on a Mo–Te–Nb–O M1 Catalyst Using Density Functional Theory
Sen, K.; Schäfer, A.; Rosowski, F.; Sharapa, D. I.; Studt, F.
2026. ACS Omega, 11543–11554. doi:10.1021/acsomega.5c09399

Fine-Tuned Machine-Learning Potential for Accurate Description of MnOH Clusters on Cobalt Surfaces
Sireci, E.; Sharapa, D. I.; Studt, F.
2026, May 19. doi:10.35097/k9kebu3yb0cc8xcm

Stabilisierung von interstitiellen Platin‐Atomen unterhalb der CeO₂(111)‐ Oberfläche: Neue Ansätze für die Architektur von Einzelatom‐Katalysatoren
Chen, S.; Yu, Z.; Wang, J.; Jelic, J.; Li, W.; Studt, F.; Wang, Y.; Wöll, C.
2026. Angewandte Chemie. doi:10.1002/ange.202522372

Subsurface Stabilization of Interstitial Pt Atoms on CeO 2 (111): Rethinking Single‐Atom Catalyst Architectures
Chen, S.; Yu, Z.; Wang, J.; Jelic, J.; Li, W.; Studt, F.; Wang, Y.; Wöll, C.
2026. Angewandte Chemie International Edition. doi:10.1002/anie.202522372

Revisiting acene dimers: A comprehensive theoretical study of a less explored conformer
Matsokin, N. A.; Kalinin, M.; Buchwald, A.; Werner, H.-J.; Fink, R. F.; Fink, K.; Sharapa, D. I.
2026. The Journal of Chemical Physics, 164 (13). doi:10.1063/5.0324531

Multiscale kinetic model of ethylene oligomerization in Ni-NU-1000 metal-organic framework
Avdoshin, A.; Matsokin, N. A.; Huynh, T.-N.; Sharapa, D. I.; Fink, K.; Studt, F.; Wenzel, W.; Kozlowska, M.
2026. npj Computational Materials, 12 (1), 124. doi:10.1038/s41524-026-02044-7

Formaldehyde formation and its impact on the MTO initiation investigated with ab initio molecular dynamics simulations
Vicente, H.; Plessow, P. N.
2026. Journal of Catalysis, 457, 116817. doi:10.1016/j.jcat.2026.116817

Comparison of Industrially Relevant Fischer–Tropsch Cobalt Catalysts Supported on Alumina and Modified Silica with Complementary In-Situ and Operando Characterization Methods
Zimina, A.; Fadlalla, M. I.; Potgieter, J.; Jimenez, C. E.; Ilica, R.; Sireci, E.; Sharapa, D. I.; Oliveira, D. de; Hsu, C.; Saraci, E.; Wolf, M.; Sakoglu, P.; Skaltsogiannis, A.; Zhong, T.; Bär, M.; Botha, T.; Moodley, D.; Claeys, M.; Studt, F.; Grunwaldt, J.-D.
2026. The Journal of Physical Chemistry C, 130 (10), 3676–3690. doi:10.1021/acs.jpcc.5c05172

Molecular dynamics simulation of the oxidation of liquid iron nanoparticle
Maliugin, A.
2026. doi:10.5445/IR/1000190864

In Situ Tracking of Pt Migration from Pt/AlO to CeO on the Atomic and Reactor Scale
Struzek, S.; Holtermann, B.; Sharma, S.; Maurer, F.; Jelic, J.; Zimina, A.; Studt, F.; Eggeler, Y. M.; Grunwaldt, J.-D.
2026. The Journal of Physical Chemistry C, 130 (9), 3235–3244. doi:10.1021/acs.jpcc.5c05574

Ethylene Dimerization on Ni-Supported NU-1000: A Comprehensive Theoretical Study
Huynh, T.-N.; Matsokin, N. A.; Studt, F.; Fink, K.; Sharapa, D. I.
2025. The Journal of Physical Chemistry C, 129 (51), 22377–22389. doi:10.1021/acs.jpcc.5c05954

Gallia‐ Versus Alumina‐Supported Cu: Dynamics of Ga in Catalysts for Green Methanol Production
Baumgarten, L.; Hauberg, P.; Mangelsen, S.; Coppex, C.; Jelic, J.; Schulte, M. L.; Wolf, A.; Taetz, B.; Reller, H. K.; Saedimarghmaleki, M.; Studt, F.; Saraçi, E.; Just, J.; Behrens, M.; Grunwaldt, J.-D.
2026. ChemCatChem, 18 (2), 1. doi:10.1002/cctc.202501338

Manganese-enhanced Cobalt Catalysts for Fischer-Tropsch Synthesis: A review of structural and electronic promotion effects
Vermaak, V.; Cunningham, R. D.; Potgieter, J. H.; Botha, J. M.; van Steen, E.; Claeys, M.; Fadlalla, M.; Hoffman, J.-A.; Abdullah, S.; Sireci, E.; Studt, F.; Zimina, A.; Grunwaldt, J.-D.; Hsu, C.; Wolf, M.; Jiménez, C.; Sakoglu, P.; Moodley, D.
2026. Catalysis Science & Technology, 16 (5), 1488–1530. doi:10.1039/D5CY01467K

In-situ Tracking of Pt Migration from Pt/Al2O3 to CeO2 on the Atomic and Reactor Scale - Raw data
Struzek, S.; Holtermann, B.; Sharma, S.; Maurer, F.; Jelic, J.; Zimina, A.; Studt, F.; Eggeler, Y.; Grunwaldt, J.-D.
2026, January 28. doi:10.35097/nw11yua6ek6t2nbf

Mechanistic Insights into Zn-Promoted CO₂ Electroreduction on α-CuZn Alloys in Aprotic Media
Oppel, N.; Savintseva, L.; Röse, P.; Kastlunger, G.; Studt, F.; Krewer, U.
2026, January 23. doi:10.35097/55853f8gc1b5xbu8

Simulation of Catalytic Ethylene Conversions in Metal-Organic Frameworks and Development of Machine-Learning Anharmonic Free Energy Methods. PhD dissertation
Huynh, T.-N.
2026, February 11. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000189590

A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO Splitting─A DFT Study
Sireci, E.; Sharapa, D. I.; Studt, F.
2025. The Journal of Physical Chemistry C, 129 (49), 21634–21641. doi:10.1021/acs.jpcc.5c07278

Reactivity of Pentamethylcyclopentenyl Cations toward Olefin Formation in the Methanol-to-Olefin (MTO) Process
Vicente, H.; Huber, P.; Gayubo, A. G.; Studt, F.; Plessow, P. N.
2025. The Journal of Physical Chemistry C, 129 (47), 20971–20980. doi:10.1021/acs.jpcc.5c07265

Evidence of ambient pressure methanol production on Ni-Ga-Ca dual function materials and dynamic restructuring effects on selectivity
Paksoy, A. I.; Bobadilla, L. F.; Blay-Roger, R.; Merkouri, L.-P.; López-Flores, V.; Coppex, C.; Jelic, J.; Studt, F.; Ramirez Reina, T.; Odriozola, J. A.; Duyar, M. S.
2025. Chemical Engineering Journal, 520, 164122. doi:10.1016/j.cej.2025.164122

Naphthalimide‐Buckybowl Tweezer for Selective Recognition of Fullerene C
Ghule, S.; Korenkov, K. O.; Sharapa, D. I.; Amsharov, K. Y.; Kataev, E. A.; Oshchepkov, A. S.
2025. Chemistry – A European Journal, 31 (24). doi:10.1002/chem.202500773

The Mystery of Dibenzoterrylene: a Clar‐interlocked Biphenalenyl Biradical
Kalinina, E. A.; Kalinin, M. A.; Sharapa, D. I.; Maid, H.; Freidzon, A.; Haeri, H. H.; Hinderberger, D.; Dinnebier, R.; Oshchepkov, A. S.; Amsharov, K. Y.
2025. Chemistry – A European Journal, 31 (71), Art.-Nr.: e02952. doi:10.1002/chem.202502952

Understanding the Selective Oxidation of Propane to Acrylic Acid on M1 Phase Mixed Metal Oxide Catalysts using Computational Modelling. PhD dissertation
Sen, K.
2026, June 2. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000188111

Engineering Ni(0)/Ni(II) interfaces in LDH-Derived Ni–Al catalysts for mild lignin depolymerization
Wen, Y.; Li, W.; Sharapa, D. I.; Zevaco, T. A.; Schild, D.; Studt, F.; Raffelt, K.; Dahmen, N.
2026. Bioresource Technology, 442, 133697. doi:10.1016/j.biortech.2025.133697

Strategien zur Verringerung der HCHO- und HCN-Emissionen während der NH₃-SCR von NOₓ über zeolithbasierten Katalysatoren. PhD dissertation
Barth, S.
2025, December 1. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000187708

Anharmonic Adsorption Free Energies and Apparent Activation Barriers for Mobile Reactants Based on Molecular Dynamics Simulations
Plessow, P. N.
2025. Journal of Chemical Theory and Computation, 21 (17), 8518–8532. doi:10.1021/acs.jctc.5c01100

Modeling the shape and stability of supported Co nanoparticles under Fischer–Tropsch conditions via DFT calculations and Monte Carlo simulations: insights into CO-driven surface reconstruction
Sireci, E.; Grüger, T. D.; Plessow, P. N.; Sharapa, D. I.; Studt, F.
2025. Catalysis Science & Technology, 15 (22), 6703–6715. doi:10.1039/d5cy00921a

Anharmonic Correction to the Adsorption Free Energy of Oxygen-Containing Intermediates on Pt(111) by Machine-Learned Force Field-Based Thermodynamic Integrations
Huynh, T.-N.; Mounssef, B., Jr.; Sharapa, D. I.; Studt, F.; Bučko, T.
2025. The Journal of Physical Chemistry C, 129 (37), 16742–16755. doi:10.1021/acs.jpcc.5c03465

A computational study on the formation mechanism of naphthalenic species under MTO conditions in H-SSZ-13
Enss, A. E.; Plessow, P. N.; Studt, F.
2025. Catalysis Science & Technology, 15 (23), 7200–7208. doi:10.1039/d5cy00837a

A Combined Infrared Spectroscopy Database and Analysis Tool
Jägerfeld, P. J.; Gossler, H.; Riedel, J.; Angeli, S.; Wang, Y.; Bernart, S.; Jelic, J.; Studt, F.; Deutschmann, O.
2025. Chemie Ingenieur Technik, 97 (5), 463–471. doi:10.1002/cite.202400150

Quantum chemical characterization of the interaction of probe molecules with metal oxide supports and transition metal clusters. PhD dissertation
Gojare, S.
2025, October 21. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000185850

The Electrochemical Shono Oxidation of N‐Formylpyrrolidine: Mechanistic Insights from the Computational Ferrocene Electrode Model and Cyclic Voltammetry
Savintseva, L.; Neugebauer, P.; Sharapa, D. I.; Röse, P.; Krewer, U.; Studt, F.
2025. ChemElectroChem, 12 (19), Art.-Nr. e202500202. doi:10.1002/celc.202500202

Struktur und chemische Reaktivität von Yttrium‐stabilisierten ZrO₂‐Oberflächen: Zur Bedeutung für die Wassergas‐Shift‐Reaktion
Chen, S.; Pleßow, P. N.; Yu, Z.; Sauter, E.; Caulfield, L.; Nefedov, A.; Studt, F.; Wang, Y.; Wöll, C.
2024. Angewandte Chemie, 136 (27), e202404775. doi:10.1002/ange.202404775

Modeling the Shape and Stability of Co Nanoparticles as a Function of Size and Support Interactions through DFT Calculations and Monte Carlo Simulations
Sireci, E.; Grüger, T. D.; Plessow, P. N.; Sharapa, D. I.; Studt, F.
2025. The Journal of Physical Chemistry C, 129 (29), 13232–13243. doi:10.1021/acs.jpcc.5c02777

Modeling the Shape and Stability of Supported Co Nanoparticles under Fischer-Tropsch Conditions via DFT Calculations and Monte Carlo simulations: Insights into CO-Driven Surface Reconstruction
Sireci, E.; Grüger, T.; Plessow, P. N.; Sharapa, D. I.; Studt, F.
2025, July 17. doi:10.35097/uc9rvb47cz9r04d3

The electrochemical Shono oxidation of N-formylpyrrolidin: Mechanistic insights from the computational ferrocene electrode model and cyclic voltammetry: SI (after rev)
Savintseva, L.; Neugebauer, P.
2025, June 18. doi:10.35097/yb7ufn2442ndv3vj

Tailoring the active sites in Cu-SSZ-13 NH3-SCR catalysts to minimize HCHO and HCN emissions - Raw data
Barth, S.; Zengel, D.; Goncalves, T. J.; Plessow, P. N.; Studt, F.; Grunwaldt, J.-D.; Casapu, M.
2025, July 29. doi:10.35097/rhrwhbtxdme4emux

In‐Pt Supported Catalytically Active Liquid Metal Solutions for Propane Dehydrogenation – Role of Surface Acidity of Support
Wolf, M.; Gradl, T.; Raseale, S.; Maliugin, A.; Raman, N.; Schühle, P.; Taccardi, N.; Claeys, M.; Sharapa, D. I.; Studt, F.; Fischer, N.; Haumann, M.; Wasserscheid, P.
2025. ChemCatChem, 17 (12), e202402096. doi:10.1002/cctc.202402096

From C-H Bond Insertion to Hydrogen Atom Transfer: Tuning the Reaction Mechanisms of Methane Activation by the Oxidation of Ta₂⁺
Siegele, F.; Eckhard, J. F.; Masubuchi, T.; Goddard, G.; Schooss, D.; Sharapa, D. I.; Studt, F.; Tschurl, M.; Heiz, U.
2025. Chemistry – A European Journal, 31 (32), e202500545. doi:10.1002/chem.202500545

Energy Requirements for Sustainable Olefin Production From CO₂ via Electro‐ or Thermal Catalysis
Etzold, B. J. M.; Hungsberg, M.; Ebrahim-Moghaddam, M.; Herold, F.; Dahmen, N.; Studt, F.
2025. Chemical Engineering & Technology, 48 (6). doi:10.1002/ceat.70034

Cyclic Voltammetry Simulator
Savintseva, L.
2025, May 28. doi:10.35097/q0sh3rj5qw3tcsag

The electrochemical Shono oxidation of N-formylpyrrolidin: Mechanistic insights from the computational ferrocene electrode model and cyclic voltammetry: SI
Savintseva, L.; Neugebauer, P.
2025, May 27. doi:10.35097/bkb38p6juhxffxhp

Ab initio Kinetics of Electrochemical Reactions using Computational Ferrocenium Electrode - Simulation code
Kramarenko, A. S.; Studt, F.
2024. doi:10.35097/vkvyeowbrxzhwiph

MLFF-TI Oxygenates on Pt
Huynh, T.-N.
2025. doi:10.35097/9srq4sv6cg1a0w3h

Exploring the hydrodeoxygenation of lignin β-O-4 dimer model compound and bio-oil by DFT and experimental studies
Wen, Y.; Zormpa, F.; Sharapa, D. I.; Studt, F.; Raffelt, K.; Dahmen, N.
2025. Molecular Catalysis, 580, 115134. doi:10.1016/j.mcat.2025.115134

Understanding reaction-induced dynamics of noble metal-based catalysts for emission control-applications by operando spectroscopy. PhD dissertation
Gashnikova, D.
2025, April 24. Karlsruher Institut für Technologie (KIT)

Modeling the Shape and Stability of Co Nanoparticles as a Function of Size and Support Interactions through DFT Calculations and Monte Carlo Simulations: SI
Sireci, E.; Studt, F.
2025, April 16. doi:10.35097/rn0ygj9jwa7ggh91

MC-Cluster: a Monte Carlo simulation for nanoparticle
Grüger, T.; Studt, F.
2025, April 16. doi:10.35097/pqmqcrq4h47eucz5

Katalysator- und Prozessentwicklung zur Synthese aromatenarmer Kohlenwasserstoffgemische aus Dimethylether. PhD dissertation
Niethammer, B.
2025, April 10. Karlsruher Institut für Technologie (KIT)

Metal–Support Interactions in Metal/Oxide and Inverse Oxide/Metal Catalysts: A Case Study Using Cu/ZnO and ZnO/Cu Model Catalysts
Chowdhury, C.; Studt, F.; Jelic, J.
2025. The Journal of Physical Chemistry C, 129 (12), 5860–5867. doi:10.1021/acs.jpcc.4c08821

Research data to "Adsorption of CO on α-Al2O3(0001): A combined experimental and computational study"
Gojare, S.; Chen, S.; Chen, J.; Yu, Z.; Vazquez Quesada, J.; Pleßow, P. N.; Fink, K.; Wang, Y.
2025, April 3. doi:10.35097/sg9tcyz24sr4cv77

Multi-Scale Modelling of Electrode-Electrolyte Interface: A Case Study on the Electrochemical Carboxylation of Benzyl Chloride. PhD dissertation
Kramarenko, A. S.
2025, March 25. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000180266

Adsorption of CO on α‐Al2O3(0001): A combined experimental and computational study
Gojare, S.; Chen, S.; Chen, J.; Yu, Z.; Vazquez Quesada, J.; Pleßow, P.; Fink, K.; Wang, Y.
2025. ChemPhysChem. doi:10.1002/cphc.202401134

Structure and Composition of PtPd Model Catalysts under Operando Conditions. PhD dissertation
Chen, J.
2025, March 12. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000179829

Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface
George, G.; Sharapa, D. I.; Stasyuk, A. J.; Poater, A.; Solà, M.; Posada-Pérez, S.
2025. Solar Energy Materials and Solar Cells, 283, 113441. doi:10.1016/j.solmat.2025.113441

Ab Initio Kinetics of Electrochemical Reactions Using the Computational Fc 0 /Fc + Electrode
Kramarenko, A. S.; Sharapa, D. I.; Pidko, E. A.; Studt, F.
2024. The Journal of Physical Chemistry A, 128 (41), 9063–9070. doi:10.1021/acs.jpca.4c04923

CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model
Vázquez Quesada, J.; Bernart, S.; Studt, F.; Wang, Y.; Fink, K.
2024. The Journal of Chemical Physics, 161 (22). doi:10.1063/5.0231189

A First-Principles Approach to Modeling Surface Site Stabilities on Multimetallic Catalysts
Saini, S.; Halldin Stenlid, J.; Deo, S.; Plessow, P. N.; Abild-Pedersen, F.
2024. ACS Catalysis, 14 (2), 874–885. doi:10.1021/acscatal.3c04337

Unveiling the Stability of Encapsulated Pt Catalysts Using Nanocrystals and Atomic Layer Deposition
Liccardo, G.; Cendejas, M. C.; Mandal, S. C.; Stone, M. L.; Porter, S.; Nhan, B. T.; Kumar, A.; Smith, J.; Plessow, P. N.; Cegelski, L.; Osio-Norgaard, J.; Abild-Pedersen, F.; Chi, M.; Datye, A. K.; Bent, S. F.; Cargnello, M.
2024. Journal of the American Chemical Society, 146 (34), 23909–23922. doi:10.1021/jacs.4c06423

Probing Active Sites on Pd/Pt Alloy Nanoparticles by CO Adsorption
Dolling, D. S.; Chen, J.; Schober, J.-C.; Creutzburg, M.; Jeromin, A.; Vonk, V.; Sharapa, D. I.; Keller, T. F.; Plessow, P. N.; Noei, H.; Stierle, A.
2024. ACS Nano, 18 (45), 31098–31108. doi:10.1021/acsnano.4c08291

Theoretical investigation of catalytic n-butane isomerization over H-SSZ-13
Spiske, L.; Plessow, P. N.; Kazmierczak, K.; Vandegehuchte, B. D.; Studt, F.
2023. Frontiers in Catalysis, 3, Art.-Nr.: 1213803. doi:10.3389/fctls.2023.1213803

Stability of Hydroxylated α-FeO(0001) Surfaces
Chen, J.; Sharapa, D. I.; Plessow, P. N.
2024. ACS Omega, 9 (33), 35449–35457. doi:10.1021/acsomega.4c02113

Combining computational and experimental studies to gain mechanistic insights for n -butane isomerisation with a model microporous catalyst
Potter, M. E.; Spiske, L.; Plessow, P. N.; McShane, E. B.; Carravetta, M.; Oakley, A. E.; Bere, T.; Carter, J. H.; Vandegehuchte, B. D.; Kaźmierczak, K. M.; Studt, F.; Raja, R.
2024. Catalysis Science & Technology, 14 (24), 7140–7151. doi:10.1039/d4cy01035c

Lifecycle of Pd Clusters: Following the Formation and Evolution of Active Pd Clusters on Ceria During CO Oxidation by In Situ/Operando Characterization Techniques
Gashnikova, D.; Maurer, F.; Bauer, M. R.; Bernart, S.; Jelic, J.; Lützen, M.; Maliakkal, C. B.; Dolcet, P.; Studt, F.; Kübel, C.; Damsgaard, C. D.; Casapu, M.; Grunwaldt, J.-D.
2024. ACS Catalysis, 14 (19), 14871–14886. doi:10.1021/acscatal.4c02077

First Principle Investigations of the Activity of Pd and Pt Noble Metals in Varying Sizes Supported on Ceria. PhD dissertation
Bernart, S.
2025, January 9. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000175624

On the Structure Sensitivity of CO Hydrogenation over Cu/ZrO: Insights into the Role of the Support and the Active Sites
Vergara, T.; Gómez, D.; Warmuth, L.; Enß, A. E.; Peterlechner, M.; Pallacán, R.; Diaconescu, V. M.; Simonelli, L.; Studt, F.; Concepción, P.; Jiménez, R.; Karelovic, A.
2024. ACS Catalysis, 14 (18), 14127 – 14138. doi:10.1021/acscatal.4c03803

On the secondary promotion effect of Al and Ga on Cu/ZnO methanol synthesis catalysts
Mockenhaupt, B.; Gieser, J.; Najafishirtari, S.; Baumgarten, L.; Jelic, J.; Lunkenbein, T.; Ras, E.-J.; Grunwaldt, J.-D.; Studt, F.; Behrens, M.
2024. Journal of Catalysis, 439, Art.-Nr.: 115785. doi:10.1016/j.jcat.2024.115785

Quantum Chemical Modeling of the Full Catalytic Cycle for Selective Oxidation of Propane to Propene on the M1 Phase of Mo–Te–Nb–O Mixed-Metal Oxide Catalysts
Sen, K.; Schäfer, A.; Rosowski, F.; Sharapa, D. I.; Studt, F.
2024. The Journal of Physical Chemistry C, 128 (34), 14273–14281. doi:10.1021/acs.jpcc.4c02899

Methanol-Mediated Hydrogen Transfer Reactions at Surface Lewis Acid Sites of H-SSZ-13
Enss, A. E.; Huber, P.; Plessow, P. N.; Studt, F.
2024. The Journal of Physical Chemistry C, 128 (37), 15367–15379. doi:10.1021/acs.jpcc.4c03408

Lifecycle of Pd Clusters: Following the Formation and Evolution of Active Pd Clusters on Ceria During CO Oxidation by In Situ/Operando Characterization Techniques - raw data
Gashnikova, D.; Maurer, F.; Bauer, M. R.; Bernart, S.; Jelic, J.; Lützen, M.; Maliakkal, C. B.; Dolcet, P.; Studt, F.; Kübel, C.; Damsgaard, C. D.; Casapu, M.; Grunwaldt, J.-D.
2024, September 16. doi:10.35097/0k5f6x56uxjsw7cw

Highly Efficient Low‐loaded PdOx/AlSiOx for Ethylene Dimerization
Otroshchenko, T.; Sharapa, D. I.; Fedorova, E. A.; Zhao, D.; Kondratenko, E. V.
2024. Angewandte Chemie International Edition, 63 (44), e202410646. doi:10.1002/anie.202410646

Cation Effects on the Acidic Oxygen Reduction Reaction at Carbon Surfaces
Hübner, J. L.; Lucchetti, L. E. B.; Nong, H. N.; Sharapa, D. I.; Paul, B.; Kroschel, M.; Kang, J.; Teschner, D.; Behrens, S.; Studt, F.; Knop-Gericke, A.; Siahrostami, S.; Strasser, P.
2024. ACS Energy Letters, 9 (4), 1331–1338. doi:10.1021/acsenergylett.3c02743

Highly Active Oxidation Catalysts through Confining Pd Clusters on CeO2 Nano-Islands - raw data
Gashnikova, D.; Maurer, F.; Sauter, E.; Bernart, S.; Jelic, J.; Dolcet, P.; Maliakkal, C. B.; Wang, Y.; Wöll, C.; Studt, F.; Kübel, C.; Casapu, M.; Grunwaldt, J. D.
2024, July 16. doi:10.35097/PVkiykxrYcyhDLeP

Ab initio Kinetics of Electrochemical Reactions using Computational Ferrocenium Electrode - Simulation code
Kramarenko, A. S.; Studt, F.
2024, July 12. doi:10.35097/VKVYEoWBRxzhwiPh

Following the Structural Changes of Iron Oxides during Reduction under Transient Conditions
Braun, L.; Spielmann, J.; Doronkin, D. E.; Kuhn, C.; Maliugin, A.; Sharapa, D. I.; Huck, I.; Bao, J.; Tischer, S.; Studt, F.; Deutschmann, O.; Kramm, U. I.; Grunwaldt, J.-D.
2024. ChemSusChem, 17 (24), Art.-Nr.: e202401045. doi:10.1002/cssc.202401045

Structure and Chemical Reactivity of Y‐Stabilized ZrO 2 Surfaces: Importance for the Water‐Gas Shift Reaction
Chen, S.; Pleßow, P. N.; Yu, Z.; Sauter, E.; Caulfield, L.; Nefedov, A.; Studt, F.; Wang, Y.; Wöll, C.
2024. Angewandte Chemie - International Edition, 63 (27), e202404775. doi:10.1002/anie.202404775

Theoretical investigation of the paring mechanism of the MTO process in different zeolites
Enss, A. E.; Plessow, P. N.; Studt, F.
2024. Journal of Catalysis, 432, Art.-Nr.: 115363. doi:10.1016/j.jcat.2024.115363

Theoretical investigation of n-butane isomerization in metal-substituted aluminosilicates. PhD dissertation
Spiske, L. F.
2024, March 19. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000168927

Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammonia
Chen, S.; Jelic, J.; Rein, D.; Najafishirtari, S.; Schmidt, F.-P.; Girgsdies, F.; Kang, L.; Wandzilak, A.; Rabe, A.; Doronkin, D. E.; Wang, J.; Friedel Ortega, K.; DeBeer, S.; Grunwaldt, J.-D.; Schlögl, R.; Lunkenbein, T.; Studt, F.; Behrens, M.
2024. Nature Communications, 15 (1), Art.-Nr.: 871. doi:10.1038/s41467-023-44661-6

Dehydration and Decarboxylation Reactions in Brønsted and Lewis Acidic Zeolites. PhD dissertation
Huber, P.
2024, March 11. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000167714

Surface States Governing the Activity and Selectivity of Pt-Based Ammonia Slip Catalysts for Selective Ammonia Oxidation
Marchuk, V.; Sharapa, D. I.; Grunwaldt, J.-D.; Doronkin, D. E.
2024. ACS Catalysis, 14 (2), 1107–1120. doi:10.1021/acscatal.3c05019

An Indacenopicene‐based Buckybowl Catcher for Recognition of Fullerenes
Scholz, B.; Oshchepkov, A. S.; Papaianina, O.; Ruppenstein, C.; Akhmetov, V. A.; Sharapa, D. I.; Amsharov, K. Y.; Pérez-Ojeda, M. E.
2023. Chemistry – A European Journal, 29 (70), Art.-Nr.: e202303814. doi:10.1002/chem.202303814

Heterogen katalysierte Insertion von Kohlenstoffmonoxid in sauerstoffhaltige organische Verbindungen. PhD dissertation
Sheikh, K. A.
2024, April 19. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000165194

The role of decarboxylation reactions during the initiation of the methanol-to-olefins process
Huber, P.; Pleßow, P. N.
2023. Journal of Catalysis, 428, Art.-Nr.: 115134. doi:10.1016/j.jcat.2023.115134

Atomic coordinates of DFT-optimized Pt structures with O, N, and NHx species in surface or interstitial locations
Marchuk, V.; Sharapa, D. I.; Grunwaldt, J.-D.; Doronkin, D. E.
2023, October 17. doi:10.35097/1764

Theoretical Studies on the Influence of Size and Support Interactions of Copper Catalysts for CO2 Hydrogenation to Methanol. PhD dissertation
Hakimioun, A. H.
2023, October 20. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000162772

Correction to “Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT”
Sarma, B. B.; Jelic, J.; Neukum, D.; Doronkin, D. E.; Huang, X.; Bernart, S.; Studt, F.; Grunwaldt, J.-D.
2023. The Journal of Physical Chemistry C, 127 (23), Art.-Nr.: 11419. doi:10.1021/acs.jpcc.3c03075

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties
Kreitz, B.; Lott, P.; Studt, F.; Medford, A. J. J.; Deutschmann, O.; Goldsmith, C. F.
2023. Angewandte Chemie - International Edition, 62 (39), Art.-Nr.: e202306514. doi:10.1002/anie.202306514

Efficient noble metal promoted bimetallic cobalt catalysts in the selective synthesis of acetaldehyde dimethyl acetal
Sheikh, K. A.; Zevaco, T. A.; Jelic, J.; Studt, F.; Bender, M.
2023. RSC Advances, 13 (33), 22698–22709. doi:10.1039/D3RA02784H

Surface reaction kinetics of the methanol synthesis on Cu/Zn-based catalysts
Lacerda de Oliveira Campos, B.; Herrera Delgado, K.; Wild, S.; Studt, F.; Pitter, S.; Sauer, J.
2021, May 11. Annual Meeting on Reaction Engineering (2021), Online, May 10–12, 2021

Microkinetic modeling of the methanol synthesis on Cu/Zn-based catalysts
Lacerda de Oliveira Campos, B.; Herrera Delgado, K.; Wild, S.; Studt, F.; Pitter, S.; Sauer, J.
2021, March 17. 54. Jahrestreffen Deutscher Katalytiker (2021), Online, March 16–19, 2021

Graphocrown—A Novel, Two-Dimensional Oxocarbon: A Theoretical Study
Kalinin, M. A.; Kriebel, M.; Oshchepkov, A. S.; Sharapa, D. I.
2023. Crystals, 13 (6), Art.-Nr.: 909. doi:10.3390/cryst13060909

Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration
Amsler, J.; Plessow, P. N.; Studt, F.; Bučko, T.
2023. Journal of Chemical Theory and Computation, 19 (9), 2455–2468. doi:10.1021/acs.jctc.3c00169

A computational investigation of the decomposition of acetic acid in H-SSZ-13 and its role in the initiation of the MTO process
Huber, P.; Plessow, P. N.
2023. Catalysis Science & Technology, 13 (6), 1905–1917. doi:10.1039/d2cy01779b

Multiscale Model of CVD Growth of Graphene on Cu(111) Surface
Esmaeilpour, M.; Bügel, P.; Fink, K.; Studt, F.; Wenzel, W.; Kozlowska, M.
2023. International Journal of Molecular Sciences, 24 (10), Art.-Nr.: 8563. doi:10.3390/ijms24108563

Unravelling structural dynamics in Cu/ZnO-based methanol catalysts for future Power-to-Liquid applications. PhD dissertation
Pandit, L.
2023, May 25. Karlsruher Institut für Technologie (KIT)

Combining Theoretical and Experimental Methods to Probe Confinement within Microporous Solid Acid Catalysts for Alcohol Dehydration
Potter, M. E.; Amsler, J.; Spiske, L.; Plessow, P. N.; Asare, T.; Carravetta, M.; Raja, R.; Cox, P. A.; Studt, F.; Armstrong, L.-M.
2023. ACS Catalysis, 13 (9), 5955–5968. doi:10.1021/acscatal.3c00352

Development of Anharmonic Molecular Models and Simulation of Reaction Kinetics in Zeolite Catalysis. PhD dissertation
Amsler, J.
2023, May 3. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000158254

Metal–Support Interactions in Heterogeneous Catalysis: DFT Calculations on the Interaction of Copper Nanoparticles with Magnesium Oxide
Hakimioun, A. H.; Vandegehuchte, B. D.; Curulla-Ferre, D.; Kaźmierczak, K.; Plessow, P. N.; Studt, F.
2023. ACS Omega, 8 (11), 10591–10599. doi:10.1021/acsomega.3c00502

High-Pressure Pulsing of Ammonia Results in Carbamate as Strongly Inhibiting Adsorbate of Methanol Synthesis over Cu/ZnO/AlO
Mockenhaupt, B.; Schwiderowski, P.; Jelic, J.; Studt, F.; Muhler, M.; Behrens, M.
2023. The Journal of Physical Chemistry C, 127 (7), 3497–3505. doi:10.1021/acs.jpcc.2c08823

Shape-Dependent CO Hydrogenation to Methanol over CuO Nanocubes Supported on ZnO
Kordus, D.; Jelic, J.; Lopez Luna, M.; Divins, N. J.; Timoshenko, J.; Timoshenko, J.; Chee, S. W.; Rettenmaier, C.; Kröhnert, J.; Kühl, S.; Trunschke, A.; Trunschke, A.; Schlögl, R.; Studt, F.; Roldan Cuenya, B.
2023. Journal of the American Chemical Society, 145 (5), 3016–3030. doi:10.1021/jacs.2c11540

Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT
Sarma, B. B.; Jelic, J.; Neukum, D.; Doronkin, D. E.; Huang, X.; Studt, F.; Grunwaldt, J.-D.
2023. The Journal of Physical Chemistry C, 127 (6), 3032–3046. doi:10.1021/acs.jpcc.2c07263

Cooperative Effects of Active Sites in the MTO Process: A Computational Study of the Aromatic Cycle in H-SSZ-13
Plessow, P. N.; Studt, F.
2023. ACS Catalysis, 13 (1), 624–632. doi:10.1021/acscatal.2c04694

Modeling CoCu Nanoparticles Using Neural Network-Accelerated Monte Carlo Simulations
Zha, S.; Sharapa, D. I.; Liu, S.; Zhao, Z.-J.; Studt, F.
2022. The Journal of Physical Chemistry A, 126 (50), 9440–9446. doi:10.1021/acs.jpca.2c07888

Rhodium Single‐Atom Catalyst Design through Oxide Support Modulation for Selective Gas‐Phase Ethylene Hydroformylation
Farpón, M. G.; Henao, W.; Plessow, P. N.; Andrés, E.; Arenal, R.; Marini, C.; Agostini, G.; Studt, F.; Prieto, G.
2022. Angewandte Chemie - International Edition, 62 (1), Art.-Nr.: e202214048. doi:10.1002/anie.202214048

Lewis acid Sn-Beta catalysts for the cycloaddition of isoprene and methyl acrylate: a greener route to bio-derived monomers
Treu, P.; Huber, P.; Plessow, P. N.; Studt, F.; Saraçi, E.
2022. Catalysis Science & Technology, 12 (24), 7439–7447. doi:10.1039/D2CY01337A

Particle Size Effects of Carbon Supported Nickel Nanoparticles for High Pressure CO 2 Methanation
Visser, N. L.; Daoura, O.; Plessow, P. N.; Smulders, L. C. J.; Rijk, J. W. de; de Rijk, J. W.; Stewart, J. A.; Vandegehuchte, B. D.; Studt, F.; van der Hoeven, J. E. S.
2022. ChemCatChem, 14 (22), Art.Nr. e202200665. doi:10.1002/cctc.202200665

Theoretical Insights into the Light Alkanes Dehydrogenation and Aldehydes Hydrogenation on Transition Metal and Metal Oxide Surfaces. PhD dissertation
Araujo-Lopez, E.
2022, December 8. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000152395

Templated encapsulation of platinum-based catalysts promotes high-temperature stability to 1,100 °C
Aitbekova, A.; Zhou, C.; Stone, M. L.; Lezama-Pacheco, J. S.; Yang, A.-C.; Hoffman, A. S.; Goodman, E. D.; Huber, P.; Stebbins, J. F.; Bustillo, K. C.; Ercius, P.; Ciston, J.; Bare, S. R.; Pleßow, P. N.; Cargnello, M.
2022. Nature Materials, 21 (11), 1290–1297. doi:10.1038/s41563-022-01376-1

Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations
Tikhonov, D. S.; Scutelnic, V.; Sharapa, D. I.; Krotova, A. A.; Dmitrieva, A. V.; Obenchain, D. A.; Schnell, M.
2022. Structural Chemistry, 34 (1), 203–213. doi:10.1007/s11224-022-02053-4

Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions through Automated Mechanism Generation
Kreitz, B.; Lott, P.; Bae, J.; Blöndal, K.; Angeli, S.; Ulissi, Z. W.; Studt, F.; Goldsmith, C. F.; Deutschmann, O.
2022. ACS Catalysis, 12 (18), 11137–11151. doi:10.1021/acscatal.2c03378

Analytical Model of CVD Growth of Graphene on Cu(111) Surface
Popov, I.; Bügel, P.; Kozlowska, M.; Fink, K.; Studt, F.; Sharapa, D. I.
2022. Nanomaterials, 12 (17), Art.Nr. 2963. doi:10.3390/nano12172963

Competition between reverse water gas shift reaction and methanol synthesis from CO 2 : influence of copper particle size
Barberis, L.; Hakimioun, A. H.; Plessow, P. N.; Visser, N. L.; Stewart, J. A.; Vandegehuchte, B. D.; Studt, F.; Jongh, P. E. de
2022. Nanoscale, 14 (37), 13551–13560. doi:10.1039/d2nr02612k

Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5
De Wispelaere, K.; Plessow, P. N.; Studt, F.
2022. ACS Physical Chemistry Au, 2 (5), 399–406. doi:10.1021/acsphyschemau.2c00020

Hierarchical Multiscale Modelling of CoCu Catalyst in CO Hydrogenation : Bridge the Gap between Microscopic and Mesoscopic Systems. PhD dissertation
Zha, S.
2022, October 12. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000150313

Alumina-mediated soft propargylic C–H activation in unactivated alkynes
Feofanov, M.; Sharapa, D. I.; Akhmetov, V.
2022. Green Chemistry, 24 (12), 4761–4765. doi:10.1039/d2gc00555g

A new mechanistic proposal for the aromatic cycle of the MTO process based on a computational investigation for H-SSZ-13
Plessow, P. N.; Enss, A. E.; Huber, P.; Studt, F.
2022. Catalysis Science and Technology, 12 (11), 3516–3523. doi:10.1039/D2CY00021K

Understanding Dynamics of Supported Atom with In-situ DRIFTS and XAS Spectroscopy
Sarma, B. B.; Neukum, D.; Jelic, J.; Studt, F.; Grunwaldt, J.-D.
2022, June 28. 55. Jahrestreffen Deutscher Katalytiker (2022), Weimar, Germany, June 27–29, 2022

Bio-derived terephthalic acid precursors via the Diels-Alder reaction of isoprene and acrylate over solid Lewis acid Sn-BEA
Treu, P.; Huber, P.; Plessow, P.; Studt, F.; Saraçi, E.
2022, June 28. 55. Jahrestreffen Deutscher Katalytiker (2022), Weimar, Germany, June 27–29, 2022

Noble metal particle size and support morphology effects on emission control by mono and bimetallic catalysts
Casapu, M.; Dolcet, P.; De Giacinto, A.; Maurer, M.; Czechowsky, J.; Maurer, F.; Gross, S.; Behrens, S.; Studt, F.; Türk, M.; Grunwaldt, J.-D.
2022, June 29. 55. Jahrestreffen Deutscher Katalytiker (2022), Weimar, Germany, June 27–29, 2022

Dynamics of SMSI in Cu/ZnO catalysts for methanol synthesis: Spectroscopic and theoretical insight from inverse catalysts
Behrendt, G.; Mockenhaupt, B.; Pandit, L.; Boubnov, A.; Saraçi, E.; Chowdhury, C.; Jelić, J.; Studt, F.; Grunwaldt, J.-D.; Behrens, M.
2022, June 28. 55. Jahrestreffen Deutscher Katalytiker (2022), Weimar, Germany, June 27–29, 2022

Theoretical investigation of the olefin cycle in H-SSZ-13 for the ethanol-to-olefins process using ab initio calculations and kinetic modeling
Amsler, J.; Bernart, S.; Plessow, P. N.; Studt, F.
2022. Catalysis Science and Technology, 12 (10), 3311–3321. doi:10.1039/D1CY02289J

Acenaphthenoannulation Induced by the Dual Lewis Acidity of Alumina
Akhmetov, V.; Feofanov, M.; Ruppenstein, C.; Lange, J.; Sharapa, D.; Krstić, M.; Hampel, F.; Kataev, E. A.; Amsharov, K.
2022. Chemistry - A European Journal, 28 (31), e202200584. doi:10.1002/chem.202200584

Reactivity of Surface Lewis and Brønsted Acid Sites in Zeolite Catalysis: A Computational Case Study of DME Synthesis Using H-SSZ-13
Huber, P.; Studt, F.; Plessow, P. N.
2022. The Journal of Physical Chemistry C, 126 (13), 5896–5905. doi:10.1021/acs.jpcc.2c00668

Influence of Adhesion on the Chemical Potential of Supported Nanoparticles as Modeled with Spherical Caps
Plessow, P. N.; Campbell, C. T.
2022. ACS Catalysis, 12 (4), 2302–2308. doi:10.1021/acscatal.1c04633

Bio-terephthalate precursors via the Diels-Alder cycloaddition of isoprene and methyl acrylate over solid Lewis acid Sn-BEA zeolite
Treu, P.; Huber, P.; Plessow, P. N.; Studt, F.; Saraçi, E.
2022, March 25. 33. Deutsche Zeolith-Tagung (2022), Frankfurt am Main, Germany, March 23–25, 2022

NO Adsorption and Photochemistry on Ceria Surfaces
Yang, C.; Cao, Y.; Plessow, P. N.; Wang, J.; Nefedov, A.; Heissler, S.; Studt, F.; Wang, Y.; Idriss, H.; Mayerhöfer, T. G.; Wöll, C.
2021. Journal of Physical Chemistry C, 126 (4), 2253–2263. doi:10.1021/acs.jpcc.1c10181

Surface Noble Metal Concentration on Ceria as a Key Descriptor for Efficient Catalytic CO Oxidation
Maurer, F.; Beck, A.; Jelic, J.; Wang, W.; Mangold, S.; Stehle, M.; Wang, D.; Dolcet, P.; Gänzler, A. M.; Kübel, C.; Studt, F.; Casapu, M.; Grunwaldt, J.-D.
2022. ACS catalysis, 12, 2473–2486. doi:10.1021/acscatal.1c04565

The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State
Krstić, M.; Fink, K.; Sharapa, D. I.
2022. Molecules, 27 (3), Art.-Nr.: 912. doi:10.3390/molecules27030912

Mechanistic differences between methanol and dimethyl ether in zeolite-catalyzed hydrocarbon synthesis
Kirchberger, F. M.; Liu, Y.; Plessow, P. N.; Tonigold, M.; Studt, F.; Sanchez-Sanchez, M.; Lercher, J. A.
2022. Proceedings of the National Academy of Sciences of the United States of America, 119 (4), Art.-Nr. e2103840119. doi:10.1073/pnas.2103840119

Single alloy nanoparticle x-ray imaging during a catalytic reaction
Kim, Y. Y.; Keller, T. F.; Goncalves, T. J.; Abuin, M.; Runge, H.; Gelisio, L.; Carnis, J.; Vonk, V.; Plessow, P. N.; Vartaniants, I. A.; Stierle, A.
2021. Science advances, 7 (40), Art.Nr.: eabh0757. doi:10.1126/sciadv.abh0757

Moderate Surface Segregation Promotes Selective Ethanol Production in CO Hydrogenation Reaction over CoCu Catalysts
Liu, S.; Yang, C.; Zha, S.; Sharapa, D.; Studt, F.; Zhao, Z.-J.; Gong, J.
2022. Angewandte Chemie - International Edition, 61 (2), e202109027. doi:10.1002/anie.202109027

The barrier free splitting of O-H bond in HO and CHOH due to the synergetic effects of single atom (Cu/Fe) coordination change and ZnO(1 1 0) surface oxygen activation
Li, H.; Jelic, J.; Studt, F.
2022. Applied Surface Science, 576, Art.Nr. 151750. doi:10.1016/j.apsusc.2021.151750

Bio-derived terephthalic acid precursors via the Diels-Alder reaction of isoprene and acrylate over solid Lewis acid Sn-BEA
Treu, P.; Huber, P.; Plessow, P. N.; Saraçi, E.
2021, November 16. 6th Green and Sustainable Chemistry Conference (2021), Online, November 16–18, 2021

Alumina-Mediated π-Activation of Alkynes
Akhmetov, V.; Feofanov, M.; Sharapa, D. I.; Amsharov, K.
2021. Journal of the American Chemical Society, 143 (37), 15420–15426. doi:10.1021/jacs.1c07845

Effect of Aluminum Siting in H-ZSM-5 on Reaction Barriers
Smith, A. T.; Plessow, P. N.; Studt, F.
2021. Journal of Physical Chemistry C, 125 (37), 20373–20379. doi:10.1021/acs.jpcc.1c06670

Theoretical Studies of Catalyst Structure and Kinetics in the MTO Process. PhD dissertation
Smith, A.
2021, September 17. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000137528

Trends in the Reactivity of Proximate Aluminum Sites in H-SSZ-13
Smith, A. T.; Plessow, P. N.; Studt, F.
2021. Journal of Physical Chemistry C, 125 (30), 16508–16515. doi:10.1021/acs.jpcc.1c03509

Correction: Surface reaction kinetics of the methanol synthesis and the water gas shift reaction on Cu/ZnO/AlO
Lacerda de Oliveira Campos, B.; Herrera Delgado, K.; Wild, S.; Studt, F.; Pitter, S.; Sauer, J.
2021. Reaction chemistry & engineering, 6 (8), 1483–1486. doi:10.1039/d1re90031e

Theoretical Study on the NO Selective Catalytic Reduction on Single-Cu Sites and Brønsted Acid Sites in Cu-SSZ-13
Goncalves, T. J.; Plessow, P. N.; Studt, F.
2021. The journal of physical chemistry <Washington, DC> / C, 125 (23), 12594–12602. doi:10.1021/acs.jpcc.1c01066

Unravelling the Zn‐Cu Interaction during Activation of a Zn‐promoted Cu/MgO Model Methanol Catalyst
Pandit, L.; Boubnov, A.; Behrendt, G.; Mockenhaupt, B.; Chowdhury, C.; Jelic, J.; Hansen, A.-L.; Saraci, E.; Ras, E.-J.; Behrens, M.; Studt, F.; Grunwaldt, J.-D.
2021. ChemCatChem, 13 (19), 4120–4132. doi:10.1002/cctc.202100692

All-organic Z-scheme photoreduction of CO with water as the donor of electrons and protons
Mazzanti, S.; Cao, S.; ten Brummelhuis, K.; Völkel, A.; Khamrai, J.; Sharapa, D. I.; Youk, S.; Heil, T.; Tarakina, N. V.; Strauss, V.; Ghosh, I.; König, B.; Oschatz, M.; Antonietti, M.; Savateev, A.
2021. Applied catalysis / B, 285, Art. Nr.: 119773. doi:10.1016/j.apcatb.2020.119773

Theoretical Investigation of the Size Effect on the Oxygen Adsorption Energy of Coinage Metal Nanoparticles
Hakimioun, A. H.; Dietze, E. M.; Vandegehuchte, B. D.; Curulla-Ferre, D.; Joos, L.; Plessow, P. N.; Studt, F.
2021. Catalysis letters, 151, 3165–3169. doi:10.1007/s10562-021-03567-y

Theoretical investigation of the side-chain mechanism of the MTO process over H-SSZ-13 using DFT and calculations
Fečík, M.; Plessow, P. N.; Studt, F.
2021. Catalysis science & technology, 11 (11), 3826–3833. doi:10.1039/d1cy00433f

Discovering the role of substrate in aldehyde hydrogenation
Cattaneo, S.; Capelli, S.; Stucchi, M.; Bossola, F.; Dal Santo, V.; Araujo-Lopez, E.; Sharapa, D. I.; Studt, F.; Villa, A.; Chieregato, A.; Vandegehuchte, B. D.; Prati, L.
2021. Journal of Catalysis, 399, 162–169. doi:10.1016/j.jcat.2021.05.012

Unlocking synergy in bimetallic catalysts by core–shell design
Hoeven, J. E. S. van der; Jelic, J.; Olthof, L. A.; Totarella, G.; Dijk-Moes, R. J. A. van; Krafft, J.-M.; Louis, C.; Studt, F.; Blaaderen, A. van; Jongh, P. E. de
2021. Nature Materials, 20, 1216–1220. doi:10.1038/s41563-021-00996-3

A mild one-pot reduction of phosphine(V) oxides affording phosphines(III) and their metal catalysts
Kapuśniak, Ł.; Plessow, P. N.; Trzybiński, D.; Woźniak, K.; Hofmann, P.; Jolly, P. I.
2021. Organometallics, 40, 693–701. doi:10.1021/acs.organomet.0c00788

Influence of Confinement on Barriers for Alkoxide Formation in Acidic Zeolites
Fečík, M.; Plessow, P. N.; Studt, F.
2021. ChemCatChem, 13 (10), 2451–2458. doi:10.1002/cctc.202100009

Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration
Amsler, J.; Plessow, P. N.; Studt, F.; Bučko, T.
2021. Journal of chemical theory and computation, 17 (2), 1155–1169. doi:10.1021/acs.jctc.0c01022

Catalysis by unusual vacancies
Studt, F.
2021. Nature Catalysis, 4 (3), 184–185. doi:10.1038/s41929-021-00593-2

Carbon Origami via an Alumina-Assisted Cyclodehydrofluorination Strategy
Steiner, A.-K.; Sharapa, D. I.; Troyanov, S. I.; Nuss, J.; Amsharov, K.
2020. Chemistry - A European Journal, 2021 (27), 1–8. doi:10.1002/chem.202003448

Theoretical studies of dehydration reactions and the aromatic cycle of the MTO process. PhD dissertation
Fec̆ík M.
2021, March 30. Karlsruher Institut für Technologie (KIT)

Surface reaction kinetics of the methanol synthesis and the water gas shift reaction on Cu/ZnO/Al₂O₃
Lacerda de Oliveira Campos, B.; Herrera Delgado, K.; Wild, S.; Studt, F.; Pitter, S.; Sauer, J.
2021. Reaction chemistry & engineering, 6 (5), 868–887. doi:10.1039/D1RE00040C

Tracking the structure of Pt single sites on CeO₂ and their CO, C₃H₆ and CH₄ oxidation activity
Maurer, F.; Jelic, J.; Wang, J.; Gänzler, A.; Dolcet, P.; Wöll, C.; Wang, Y.; Studt, F.; Casapu, M.; Grunwaldt, J.-D.
2021, March 19. 54. Jahrestreffen Deutscher Katalytiker (2021), Online, March 16–19, 2021

Shape-Selective Synthesis of Intermetallic Pd₃Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide
Naina, V. R.; Wang, S.; Sharapa, D. I.; Zimmermann, M.; Hähsler, M.; Niebl-Eibenstein, L.; Wang, J.; Wöll, C.; Wang, Y.; Singh, S. K.; Studt, F.; Behrens, S.
2021. ACS catalysis, 11 (4), 2288–2301. doi:10.1021/acscatal.0c03561

Thermal Defect Engineering of Precious Group Metal–Organic Frameworks: A Case Study on Ru/Rh-HKUST-1 Analogues
Heinz, W. R.; Agirrezabal-Telleria, I.; Junk, R.; Berger, J.; Wang, J.; Sharapa, D. I.; Gil-Calvo, M.; Luz, I.; Soukri, M.; Studt, F.; Wang, Y.; Wöll, C.; Bunzen, H.; Drees, M.; Fischer, R. A.
2020. ACS applied materials & interfaces, 12 (36), 40635–40647. doi:10.1021/acsami.0c10721

Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H Evolution Reaction?
Perilli, D.; Di Valentin, C.; Studt, F.
2020. The journal of physical chemistry <Washington, DC> / C, 124 (43), 23690–23698. doi:10.1021/acs.jpcc.0c06750

Size-controlled nanocrystals reveal spatial dependence and severity of nanoparticle coalescence and Ostwald ripening in sintering phenomena
Goodman, E. D.; Carlson, E. Z.; Dietze, E. M.; Tahsini, N.; Johnson, A.; Aitbekova, A.; Nguyen Taylor, T.; Plessow, P. N.; Cargnello, M.
2021. Nanoscale, 13 (2), 930–938. doi:10.1039/d0nr07960j

π‐Extended Diaza[7]helicenes by Hybridization of Naphthalene Diimides and Hexa‐peri‐hexabenzocoronenes
Dusold, C.; Sharapa, D. I.; Hampel, F.; Hirsch, A.
2021. Chemistry - a European journal, 27 (7), 2332–2341. doi:10.1002/chem.202003402

Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods
Lustemberg, P. G.; Plessow, P. N.; Wang, Y.; Yang, C.; Nefedov, A.; Studt, F.; Wöll, C.; Ganduglia-Pirovano, M. V.
2020. Physical review letters, 125 (25), Art.-Nr.: 256101. doi:10.1103/PhysRevLett.125.256101

Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants
Amsler, J.; Plessow, P. N.; Studt, F.
2021. Catalysis letters, 15 (9), 2595–2602. doi:10.1007/s10562-020-03492-6

Trends in the Activation of Light Alkanes on Transition-Metal Surfaces
Araujo-Lopez, E.; Vandegehuchte, B. D.; Curulla-Ferré, D.; Sharapa, D. I.; Studt, F.
2020. The journal of physical chemistry <Washington, DC> / C, 124 (50), 27503–27510. doi:10.1021/acs.jpcc.0c08076

Density functional theory calculations of diffusion barriers of organic molecules through the 8-ring of H-SSZ-13
Smith, A. T.; Plessow, P. N.; Studt, F.
2021. Chemical physics, 541, Art.-Nr.: 111033. doi:10.1016/j.chemphys.2020.111033

Olefin methylation and cracking reactions in H-SSZ-13 investigated withab initioand DFT calculations (vol 8, pg 4420, 2018)
Plessow, P. N.; Studt, F.
2020. Catalysis science & technology, 10 (19), 6738–6739. doi:10.1039/d0cy90088e

Coronenohelicenes with Dynamic Chirality
Weiss, C.; Sharapa, D. I.; Hirsch, A.
2020. Chemistry - a European journal, 26 (62), 14100–14108. doi:10.1002/chem.202001703

Modular Approach to the Synthesis of Two-Dimensional Angular Fused Acenes
Feofanov, M.; Akhmetov, V.; Sharapa, D. I.; Amsharov, K.
2020. Organic letters, 22 (5), 1698–1702. doi:10.1021/acs.orglett.9b04382

Oxidative Electrocyclization of Diradicaloids: C–C Bonds for Free or How to Use Biradical Character for π-Extension
Feofanov, M.; Akhmetov, V.; Sharapa, D. I.; Amsharov, K.
2020. Organic letters, 22 (15), 5741–5745. doi:10.1021/acs.orglett.0c01717

A Systematic Study of Methylation from Benzene to Hexamethylbenzene in H-SSZ-13 Using Density Functional Theory and Ab Initio Calculations
Fečík, M.; Plessow, P. N.; Studt, F.
2020. ACS catalysis, 10 (15), 8916–8925. doi:10.1021/acscatal.0c02037

Structural dynamics in Ni–Fe catalysts during CO₂ methanation - role of iron oxide clusters
Serrer, M.-A.; Gaur, A.; Jelic, J.; Weber, S.; Fritsch, C.; Clark, A. H.; Saraçi, E.; Studt, F.; Grunwaldt, J.-D.
2020. Catalysis science & technology, 10 (22), 7542–7554. doi:10.1039/D0CY01396J

Metal-Specific Reactivity in Single-Atom Catalysts: CO Oxidation on 4d and 5d Transition Metals Atomically Dispersed on MgO
Sarma, B. B.; Plessow, P. N.; Agostini, G.; Concepción, P.; Pfänder, N.; Kang, L.; Wang, F. R.; Studt, F.; Prieto, G.
2020. Journal of the American Chemical Society, 142 (35), 14890–14902. doi:10.1021/jacs.0c03627

Tracking the formation, fate and consequence for catalytic activity of Pt single sites on CeO2
Maurer, F.; Jelic, J.; Wang, J.; Gänzler, A.; Dolcet, P.; Wöll, C.; Wang, Y.; Studt, F.; Casapu, M.; Grunwaldt, J.-D.
2020. Nature catalysis, 3, 824–833. doi:10.1038/s41929-020-00508-7

Influence of Acidity on the Methanol-to-DME Reaction in Zeotypes: A First Principles-Based Microkinetic Study
Arvidsson, A. A.; Plessow, P. N.; Studt, F.; Hellman, A.
2020. The journal of physical chemistry <Washington, DC> / C, 124 (27), 14658–14663. doi:10.1021/acs.jpcc.0c03125

The transformation of cuboctahedral to icosahedral nanoparticles: atomic structure and dynamics
Plessow, P. N.
2020. Physical chemistry, chemical physics, 22 (23), 12939–12945. doi:10.1039/d0cp01651a

Enhanced Direct Dimethyl Ether Synthesis from CO-Rich Syngas with Cu/ZnO/ZrO Catalysts Prepared by Continuous Co-Precipitation
Polierer, S.; Guse, D.; Wild, S.; Herrera Delgado, K.; Otto, T. N.; Zevaco, T. A.; Kind, M.; Sauer, J.; Studt, F.; Pitter, S.
2020. Catalysts, 10 (8), Article: 816. doi:10.3390/catal10080816

Dynamic structural changes of supported Pd, PdSn, and PdIn nanoparticles during continuous flow high pressure direct HO synthesis
Doronkin, D. E.; Wang, S.; Sharapa, D.; Deschner, B. J.; Sheppard, T. L.; Zimina, A.; Studt, F.; Dittmeyer, R.; Behrens, S.; Grunwaldt, J.-D.
2020. Catalysis science & technology, 10 (14), 4726–4742. doi:10.1039/D0CY00553C

How Accurately Do Approximate Density Functionals Predict Trends in Acidic Zeolite Catalysis?
Plessow, P. N.; Studt, F.
2020. The journal of physical chemistry letters, 11 (11), 4305–4310. doi:10.1021/acs.jpclett.0c01240

Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts
Amsler, J.; Sarma, B. B.; Agostini, G.; Prieto, G.; Plessow, P. N.; Studt, F.
2020. Journal of the American Chemical Society, 142 (11), 5087–5096. doi:10.1021/jacs.9b12171

Theoretical Studies of OME-synthesis and Ammonia SCR in Zeolite Catalysis. PhD dissertation
Ferreira Gonçalves, T. J.
2020, May 19. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000119501

Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1
Wang, W.; Sharapa, D. I.; Chandresh, A.; Nefedov, A.; Heißler, S.; Heinke, L.; Studt, F.; Wang, Y.; Wöll, C.
2020. Angewandte Chemie / International edition, 59 (26), 10514–10518. doi:10.1002/anie.202000385

Frequency-comb spectroscopy on pure quantum states of a single molecular ion
Chou, C. W.; Collopy, A. L.; Kurz, C.; Lin, Y.; Harding, M. E.; Plessow, P. N.; Fortier, T.; Diddams, S.; Leibfried, D.; Leibrandt, D. R.
2020. Science, 367 (6485), 1458–1461. doi:10.1126/science.aba3628

Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces
Araujo-Lopez, E.; Joos, L.; Vandegehuchte, B. D.; Sharapa, D. I.; Studt, F.
2020. The journal of physical chemistry <Washington, DC> / C, 124 (5), 3171–3176. doi:10.1021/acs.jpcc.9b11424

One-Pot Cooperation of Single-Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization-Hydrosilylation Process
Sarma, B. B.; Kim, J.; Amsler, J.; Agostini, G.; Weidenthaler, C.; Pfänder, N.; Arenal, R.; Concepción, P.; Plessow, P.; Studt, F.; Prieto, G.
2020. Angewandte Chemie / International edition, 59 (14), 5806–5815. doi:10.1002/anie.201915255

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
Zhao, Z.-J.; Liu, S.; Zha, S.; Cheng, D.; Studt, F.; Henkelman, G.; Gong, J.
2019. Nature reviews, 4 (12), 792–804. doi:10.1038/s41578-019-0152-x

Structure – Activity Relationships of Pd, PdSn, and PdIn Nanoparticles during Continuous Direct H2O2 Synthesis at High Pressure
Doronkin, D.; Wang, S.; Deschner, B.; Sharapa, D.; Sheppard, T.; Zimina, A.; Dittmeyer, R.; Studt, F.; Behrens, S.; Grunwaldt, J.-D.
2019, August. 14th European Congress on Catalysis (EuropaCat 2019), Aachen, Germany, August 18–23, 2019

Investigation of the active sites of MoS2 based hydrotreating catalysts by modulated excitation X-ray absorption spectroscopy
Gaur, A.; Dabros, T. H.; Høj, M.; Boubnov, A.; Prüssmann, T.; Jelic, J.; Studt, F.; Jensen, A.; Grunwaldt, J.-D.
2019, August. 14th European Congress on Catalysis (EuropaCat 2019), Aachen, Germany, August 18–23, 2019

DFT study of Pt on CeO₂ under oxidizing and reducing conditions
Jelic, J.; Gänzler, A.; Maurer, F.; Grunwaldt, J.-D.; Studt, F.
2019, August. 14th European Congress on Catalysis (EuropaCat 2019), Aachen, Germany, August 18–23, 2019

Copper-based methanol catalysts applied in the direct dimethyl ether synthesis from CO₂-rich syngas
Polierer, S.; Pitter, S.; Grunwaldt, J.-D.; Guse, D.; Delgado, K. H.; Jelic, J.; Kind, M.; Otto, T.; Stehle, M.; Studt, F.; Wild, S.; Zevaco, T.; Zimmermann, M.
2019, August. 14th European Congress on Catalysis (EuropaCat 2019), Aachen, Germany, August 18–23, 2019

Synthesis and characterization of copper-based catalysts applied in the one-step dimethyl ether synthesis
Polierer, S.; Pitter, S.; Grunwaldt, J.-D.; Guse, D.; Delgado, K. H.; Jelic, J.; Kind, M.; Otto, T.; Stehle, M.; Studt, F.; Wild, S.; Zevaco, T.; Zimmermann, M.
2019, March. 52. Jahrestreffen Deutscher Katalytiker (2019), Weimar, Germany, March 13–15, 2019

Theoretical investigation of catalyst stability and deactivation. PhD dissertation
Dietze, E. M.
2020. Karlsruher Institut für Technologie (KIT). doi:10.5445/IR/1000104570

A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules
Sharapa, D. I.; Genaev, A.; Cavallo, L.; Minenkov, Y.
2019. ChemPhysChem, 20 (1), 92–102. doi:10.1002/cphc.201801063

Fractal-seaweeds type functionalization of graphene
Amsharov, K.; Sharapa, D. I.; Vasilyev, O. A.; Oliver, M.; Hauke, F.; Goerling, A.; Soni, H.; Hirsch, A.
2020. Carbon, 158, 435–448. doi:10.1016/j.carbon.2019.11.008

Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum
Blondal, K.; Jelic, J.; Mazeau, E.; Studt, F.; West, R. H.; Goldsmith, F. C.
2019. Industrial & engineering chemistry, 58 (38), 17682–17691. doi:10.1021/acs.iecr.9b01464

On the Reactivity of the Cu/ZrO₂ System for the Hydrogenation of CO₂ to Methanol: A Density Functional Theory Study
Polierer, S.; Jelic, J.; Pitter, S.; Studt, F.
2019. The journal of physical chemistry <Washington, DC> / C, 123 (44), 26904–26911. doi:10.1021/acs.jpcc.9b06500

Superhalogen and Superacid
Kulsha, A. V.; Sharapa, D. I.
2019. Journal of computational chemistry, 40 (26), 2293–2300. doi:10.1002/jcc.26007

Supported Intermetallic PdZn Nanoparticles as Bifunctional Catalysts for the Direct Synthesis of Dimethyl Ether from CO‐Rich Synthesis Gas
Gentzen, M.; Doronkin, D. E.; Sheppard, T. L.; Zimina, A.; Li, H.; Jelic, J.; Studt, F.; Grunwaldt, J.-D.; Sauer, J.; Behrens, S.
2019. Angewandte Chemie, 131 (44), 15802–15806. doi:10.1002/ange.201906256

Modeling the Size Dependency of the Stability of Metal Nanoparticles
Dietze, E. M.; Pleßow, P. N.; Studt, F.
2019. The journal of physical chemistry <Washington, DC> / C, 123 (41), 25464–25469. doi:10.1021/acs.jpcc.9b06952

Predicting the Strength of Metal–Support Interaction with Computational Descriptors for Adhesion Energies
Dietze, E. M.; Pleßow, P. N.
2019. The journal of physical chemistry <Washington, DC> / C, 123 (33), 20443–20450. doi:10.1021/acs.jpcc.9b06893

Supported Intermetallic PdZn Nanoparticles as Bifunctional Catalysts for the Direct Synthesis of Dimethyl Ether from CO-Rich Synthesis Gas
Gentzen, M.; Doronkin, D. E.; Sheppard, T. L.; Zimina, A.; Li, H.; Jelic, J.; Studt, F.; Grunwaldt, J.-D.; Sauer, J.; Behrens, S.
2019. Angewandte Chemie / International edition, 58 (44), 15655–15659. doi:10.1002/anie.201906256

Catalyst deactivation via decomposition into single atoms and the role of metal loading
Goodman, E. D.; Johnston-Peck, A. C.; Dietze, E. M.; Wrasman, C. J.; Hoffman, A. S.; Abild-Pedersen, F.; Bare, S. R.; Plessow, P. N.; Cargnello, M.
2019. Nature catalysis, 2, 748–755. doi:10.1038/s41929-019-0328-1

On the Accuracy of Density Functional Theory in Zeolite Catalysis
Goncalves, T. J.; Plessow, P. N.; Studt, F.
2019. ChemCatChem, 11 (17), 4368–4376. doi:10.1002/cctc.201900791

NH-SCR over V-W/TiO Investigated by Operando X-ray Absorption and Emission Spectroscopy
Doronkin, D. E.; Benzi, F.; Zheng, L.; Sharapa, D. I.; Amidani, L.; Studt, F.; Roesky, P. W.; Casapu, M.; Deutschmann, O.; Grunwaldt, J.-D.
2019. The journal of physical chemistry <Washington, DC> / C, 123 (23), 14338–14349. doi:10.1021/acs.jpcc.9b00804

Adsorption preference determines segregation direction: A shortcut to more realistic surface models of alloy catalysts
Liu, S.; Zhao, Z.-J.; Yang, C.; Zha, S.; Neyman, K. M.; Studt, F.; Gong, J.
2019. ACS catalysis, 9 (6), 5011–5018. doi:10.1021/acscatal.9b00499

Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics
Plessow, P. N.; Smith, A.; Tischer, S.; Studt, F.
2019. Journal of the American Chemical Society, 141 (14), 5908–5915. doi:10.1021/jacs.9b00585

Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling
Sharapa, D. I.; Doronkin, D. E.; Studt, F.; Grunwaldt, J.-D.; Behrens, S.
2019. Advanced materials, 31 (26), Art.Nr. 1807381. doi:10.1002/adma.201807381

Probing the Active Sites of MoS 2 Based Hydrotreating Catalysts Using Modulation Excitation Spectroscopy
Gaur, A.; Hartmann Dabros, T. M.; Høj, M.; Boubnov, A.; Prüssmann, T.; Jelic, J.; Studt, F.; Jensen, A. D.; Grunwaldt, J.-D.
2019. ACS catalysis, 9 (3), 2568–2579. doi:10.1021/acscatal.8b04778

Modelling Ostwald ripening beyond mean-field models
Dietze, E. M.; Plessow, P. N.
2019. DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM), Fachverband Oberflächenphysik (2019), Regensburg, Germany, March 31–April 5, 2019

A Computational Investigation of OME-synthesis through Homogeneous Acid Catalysis
Goncalves, T. J.; Plessow, P. N.; Studt, F.
2019. ChemCatChem, 11 (7), 1949–1954. doi:10.1002/cctc.201900115

POCN Ni(II) pincer complexes: synthesis, characterization and evaluation of catalytic hydrosilylation and hydroboration activities
Gudun, K. A.; Segizbayev, M.; Adamov, A.; Plessow, P. N.; Lyssenko, K. A.; Balanay, M. P.; Khalimon, A. Y.
2019. Dalton transactions, 48 (5), 1732–1746. doi:10.1039/C8DT04854A

The Mechanism of Cyclodehydrofluorination on γ‐Alumina
Sharapa, D.; Steiner, A.-K.; Amsharov, K.
2018. Physica status solidi / B, 255 (12), Art.-Nr.: 1800189. doi:10.1002/pssb.201800189

Some New Reactions and Properties of Xanthane Hydride (5-Amino-1,2,4-dithiazole-3-thione)
Dotsenko, V. V.; Evmeshchenko, T. Y.; Aksenov, N. A.; Aksenova, I. V.; Krapivin, G. D.; Sharapa, D. I.; Chausov, F. F.; Strelkov, V. D.; Dyadyuchenko, L. V.
2018. Russian journal of general chemistry, 88 (10), 2050–2057. doi:10.1134/S1070363218100043

Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations
Dietze, E. M.; Abild-Pedersen, F.; Plessow, P. N.
2018. The journal of physical chemistry <Washington, DC> / C, 122 (46), 26563–26569. doi:10.1021/acs.jpcc.8b09303

Simple Scheme to Predict Transition-State Energies of Dehydration Reactions in Zeolites with Relevance to Biomass Conversion
Fečík, M.; Plessow, P. N.; Studt, F.
2018. The journal of physical chemistry <Washington, DC> / C, 122 (40), 23062–23067. doi:10.1021/acs.jpcc.8b07659

Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations
Plessow, P. N.; Studt, F.
2018. Catalysis science & technology, 8 (17), 4420–4429. doi:10.1039/C8CY01194J

Theoretical Investigation of Methane Oxidation on Pd(111) and Other Metallic Surfaces
Yoo, J. S.; Schumann, J.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K.
2018. The journal of physical chemistry <Washington, DC> / C, 122 (28), 16023–16032. doi:10.1021/acs.jpcc.8b02142

Kinetic Monte Carlo Model for Gas Phase Diffusion in Nanoscopic Systems
Dietze, E. M.; Plessow, P. N.
2018. The journal of physical chemistry <Washington, DC> / C, 122 (21), 11524–11531. doi:10.1021/acs.jpcc.8b01816

Selectivity of Synthesis Gas Conversion to C Oxygenates on fcc(111) Transition-Metal Surfaces
Schumann, J.; Medford, A. J.; Yoo, J. S.; Zhao, Z.; Bothra, P.; Cao, A.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K.
2018. ACS catalysis, 8 (4), 3447–3453. doi:10.1021/acscatal.8b00201

Insights into the relative importance of ripening and particle migration for sintering of Pt nanoparticles
Dietze, E.; Abild-Petersen, F.; Plessow, P. N.
2018. DPG-Frühjahrstagung der Sektion Kondensierte Materie gemeinsam mit der EPS (2018), Berlin, Germany, March 11–16, 2018

Theoretical Insights into the Effect of the Framework on the Initiation Mechanism of the MTO Process
Plessow, P. N.; Studt, F.
2018. Catalysis letters, 148 (4), 1246–1253. doi:10.1007/s10562-018-2330-7

Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans
Plessow, P. N.
2018. Journal of chemical theory and computation, 14 (2), 981–990. doi:10.1021/acs.jctc.7b01070

Cation-exchanged zeolites for the selective oxidation of methane to methanol
Kulkarni, A. R.; Zhao, Z.-J.; Siahrostami, S.; Nørskov, J. K.; Studt, F.
2018. Catalysis science & technology, 8 (1), 114–123. doi:10.1039/c7cy01229b

Applying Computational Catalysis to Advance Renewable Energy Solutions
Studt, F.
2017, September 18. 1st IMPRS – Recharge Scientific Symposium 2017 – Catalysis for Sustainable Chemical Energy Conversion (CSCEC 2018), Duisburg, Germany, September 17–21, 2018

Density Functional Theory in Surface Science and Catalysis – Successes and Limitations
Studt, F.
2017, August 22. 53rd Symposium on Theoretical Chemistry - Big Data in Chemistry, Basel, Switzerland, 21. - 25. August 2017

Mechanism of CO and CO2 Hydrogenation over Copper-Based Catalysts
Studt, F.
2017, April 2. 253rd ACS National Meeting & Exposition, San Francisco (USA), 2. - 6. April 2017

Density Functional Theory in Surface Science and Catalysis – Successes and Limitations
Studt, F.
2017, March 23. DPG Frühjahrstagung der Sektion Kondensierte Materie - Fachverband Tiefe Temperaturen (SKM 2017), Dresden, Germany, March 19–24, 2017

Theoretical Investigations of the Hydrogenation of CO and CO2 on Copper and Zinc Surfaces
Studt, F.
2017, February 7. Gordon Research Conference – Chemical Reactions at Surfaces, Lucca, Italy, February 5 - 10, 2017

Influence of H₂O and H₂S on the composition, activity, and stability of sulfided Mo, CoMo, and NiMo supported on MgAl₂O₄ for hydrodeoxygenation of ethylene glycol
Hartmann Dabros, T. M.; Gaur, A.; Pintos, D. G.; Sprenger, P.; Høj, M.; Hansen, T. W.; Studt, F.; Gabrielsen, J.; Grunwaldt, J.-D.; Jensen, A. D.
2018. Applied catalysis / A, 551, 106–121. doi:10.1016/j.apcata.2017.12.008

Exploiting Synergies in Catalysis and Gas Sensing using Noble Metal-Loaded Oxide Composites
Müller, S. A.; Degler, D.; Feldmann, C.; Türk, M.; Moos, R.; Fink, K.; Studt, F.; Gerthsen, D.; Barsan, N.; Grunwaldt, J.-D.
2018. ChemCatChem, 10 (5), 864–880. doi:10.1002/cctc.201701545

Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations
Plessow, P. N.; Studt, F.
2017. ACS catalysis, 7 (11), 7987–7994. doi:10.1021/acscatal.7b03114

Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes
Siahrostami, S.; Li, G.; Nørskov, J. K.; Studt, F.
2017. Catalysis letters, 147 (11), 1–8. doi:10.1007/s10562-017-2200-8

Rendering Photoreactivity to Ceria: The Role of Defects
Yang, C.; Yu, X.; Pleßow, P. N.; Heißler, S.; Weidler, P. G.; Nefedov, A.; Studt, F.; Wang, Y.; Wöll, C.
2017. Angewandte Chemie / International edition, 56 (45), 14301–14305. doi:10.1002/anie.201707965

Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide
Shi, X.; Siahrostami, S.; Li, G.-L.; Zhang, Y.; Chakthranont, P.; Studt, F.; Jaramillo, T. F.; Zheng, X.; Nørskov, J. K.
2017. Nature Communications, 8 (1), Art. Nr.: 701. doi:10.1038/s41467-017-00585-6

Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation
Chakraborty, D.; Damsgaard, C. D.; Silva, H.; Conradsen, C.; Olsen, J. L.; Carvalho, H. W. P.; Mutz, B.; Bligaard, T.; Hoffmann, M. J.; Grunwaldt, J.-D.; Studt, F.; Chorkendorff, I.
2017. Angewandte Chemie / International edition, 56 (30), 8711–8715. doi:10.1002/anie.201703468

Impact of Ni promotion on the hydrogenation pathways of phenanthrene on MoS2/γ-Al2O3
Schachtl, E.; Yoo, J. S.; Gutiérrez, O. Y.; Studt, F.; Lercher, J. A.
2017. Journal of catalysis, 352, 171–181. doi:10.1016/j.jcat.2017.05.003

Theoretical Investigation of the Acid Catalyzed Formation of Oxymethylene Dimethyl Ethers from Trioxane and Dimethoxymethane
Goncalves, T. J.; Arnold, U.; Plessow, P. N.; Studt, F.
2017. ACS catalysis, 7 (5), 3615–3621. doi:10.1021/acscatal.7b00701

Preparation and coherent manipulation of pure quantum states of a single molecular ion
Chou, C.- wen; Kurz, C.; Hume, D. B.; Plessow, P. N.; Leibrandt, D. R.; Leibfried, D.
2017. Nature <London>, 545 (7653), 203–207. doi:10.1038/nature22338

DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals
Hensley, A. J. R.; Ghale, K.; Rieg, C.; Dang, T.; Anderst, E.; Studt, F.; Campbell, C. T.; McEwen, J.-S.; Xu, Y.
2017. The journal of physical chemistry <Washington, DC> / C, 121 (9), 4937–4945. doi:10.1021/acs.jpcc.6b10187

Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach
Li, L.; Plessow, P. N.; Rieger, M.; Sauer, S.; Sánchez-Carrera, R. S.; Schaefer, A.; Abild-Pedersen, F.
2017. The journal of physical chemistry <Washington, DC> / C, 121 (8), 4261–4269. doi:10.1021/acs.jpcc.6b11549

Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite
Zhao, Z.-J.; Kulkarni, A.; Vilella, L.; Nørskov, J. K.; Studt, F.
2016. ACS catalysis, 6 (6), 3760–3766. doi:10.1021/acscatal.6b00440

High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration
To, J. W. F.; Ng, J. W. D.; Siahrostami, S.; Koh, A. L.; Lee, Y.; Chen, Z.; Fong, K. D.; Chen, S.; He, J.; Bae, W.-G.; Wilcox, J.; Jeong, H. Y.; Kim, K.; Studt, F.; Nørskov, J. K.; Jaramillo, T. F.; Bao, Z.
2016. Nano research, 10 (4), 1163–1177. doi:10.1007/s12274-016-1347-8

Methanol Partial Oxidation on Ag(1 1 1) from First Principles
Aljama, H.; Yoo, J. S.; Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.
2016. ChemCatChem, 8 (23), 3621–3625. doi:10.1002/cctc.201601053

Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments
Plessow, P. N.; Abild-Pedersen, F.
2016. ACS catalysis, 6 (10), 7098–7108. doi:10.1021/acscatal.6b01646

Two-Dimensional Materials as Catalysts for Energy Conversion
Siahrostami, S.; Tsai, C.; Karamad, M.; Koitz, R.; García-Melchor, M.; Bajdich, M.; Vojvodic, A.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F.
2016. Catalysis letters, 146 (10), 1917–1921. doi:10.1007/s10562-016-1837-z

Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites
Kulkarni, A. R.; Zhao, Z.-J.; Siahrostami, S.; Nørskov, J. K.; Studt, F.
2016. ACS catalysis, 6 (10), 6531–6536. doi:10.1021/acscatal.6b01895

Hydrodeoxygenation of Phenol to Benzene and Cyclohexane on Rh(111) and Rh(211) Surfaces: Insights from Density Functional Theory
Garcia-Pintos, D.; Voss, J.; Jensen, A. D.; Studt, F.
2016. The journal of physical chemistry <Washington, DC> / C, 120 (33), 18529–18537. doi:10.1021/acs.jpcc.6b02970

H₂CAP - hydrogen assisted catalytic biomass pyrolysis for green fuels
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