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Araujo-Lopez, E.; Joos, L.; Vandegehuchte, B. D.; Sharapa, D. I.; Studt, F. (2020). Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces. The journal of physical chemistry <Washington, DC> / C, 124 (5), 3171–3176. doi:10.1021/acs.jpcc.9b11424
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). Frequency-comb spectroscopy on pure quantum states of a single molecular ion. Science, 367 (6485), 1458–1461. doi:10.1126/science.aba3628
Sarma, B. B.; Kim, J.; Amsler, J.; Agostini, G.; Weidenthaler, C.; Pfänder, N.; Arenal, R.; Concepción, P.; Plessow, P.; Studt, F.; Prieto, G. (2020). One-Pot Cooperation of Single-Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization-Hydrosilylation Process. Angewandte Chemie / International edition, 59 (14), 5806–5815. doi:10.1002/anie.201915255
Wang, W.; Sharapa, D. I.; Chandresh, A.; Nefedov, A.; Heißler, S.; Heinke, L.; Studt, F.; Wang, Y.; Wöll, C. (2020). Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1 [in press]. Angewandte Chemie / International edition, anie.202000385. doi:10.1002/anie.202000385
Blondal, K.; Jelic, J.; Mazeau, E.; Studt, F.; West, R. H.; Goldsmith, F. C. (2019). Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum. Industrial & engineering chemistry, 58 (38), 17682–17691. doi:10.1021/acs.iecr.9b01464
Dietze, E. M.; Pleßow, P. N. (2019). Predicting the Strength of Metal–Support Interaction with Computational Descriptors for Adhesion Energies. The journal of physical chemistry <Washington, DC> / C, 123 (33), 20443–20450. doi:10.1021/acs.jpcc.9b06893
Dietze, E. M.; Pleßow, P. N.; Studt, F. (2019). Modeling the Size Dependency of the Stability of Metal Nanoparticles. The journal of physical chemistry <Washington, DC> / C, 123 (41), 25464–25469. doi:10.1021/acs.jpcc.9b06952
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). NH3-SCR over V-W/TiO2 Investigated by Operando X-ray Absorption and Emission Spectroscopy. The journal of physical chemistry <Washington, DC> / C, 123 (23), 14338–14349. doi:10.1021/acs.jpcc.9b00804
Gaur, A.; Hartmann Dabros, T. M.; Høj, M.; Boubnov, A.; Prüssmann, T.; Jelic, J.; Studt, F.; Jensen, A. D.; Grunwaldt, J.-D. (2019). Probing the Active Sites of MoS 2 Based Hydrotreating Catalysts Using Modulation Excitation Spectroscopy. ACS catalysis, 9 (3), 2568–2579. doi:10.1021/acscatal.8b04778
Gentzen, M.; Doronkin, D. E.; Sheppard, T. L.; Zimina, A.; Li, H.; Jelic, J.; Studt, F.; Grunwaldt, J.-D.; Sauer, J.; Behrens, S. (2019). Supported Intermetallic PdZn Nanoparticles as Bifunctional Catalysts for the Direct Synthesis of Dimethyl Ether from CO-Rich Synthesis Gas [in press]. Angewandte Chemie / International edition. doi:10.1002/anie.201906256
Gentzen, M.; Doronkin, D. E.; Sheppard, T. L.; Zimina, A.; Li, H.; Jelic, J.; Studt, F.; Grunwaldt, J.; Sauer, J.; Behrens, S. (2019). Supported Intermetallic PdZn Nanoparticles as Bifunctional Catalysts for the Direct Synthesis of Dimethyl Ether from CO‐Rich Synthesis Gas. Angewandte Chemie, 131 (44), 15802–15806. doi:10.1002/ange.201906256
Goncalves, T. J.; Plessow, P. N.; Studt, F. (2019). On the Accuracy of Density Functional Theory in Zeolite Catalysis [in press]. ChemCatChem. doi:10.1002/cctc.201900791
Goncalves, T. J.; Plessow, P. N.; Studt, F. (2019). A Computational Investigation of OME-synthesis through Homogeneous Acid Catalysis. ChemCatChem, 11 (7), 1949–1954. doi:10.1002/cctc.201900115
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). Catalyst deactivation via decomposition into single atoms and the role of metal loading. Nature catalysis, 2, 748–755. doi:10.1038/s41929-019-0328-1
Gudun, K. A.; Segizbayev, M.; Adamov, A.; Plessow, P. N.; Lyssenko, K. A.; Balanay, M. P.; Khalimon, A. Y. (2019). POCN Ni(II) pincer complexes: synthesis, characterization and evaluation of catalytic hydrosilylation and hydroboration activities. Dalton transactions, 48 (5), 1732–1746. doi:10.1039/C8DT04854A
Liu, S.; Zhao, Z.-J.; Yang, C.; Zha, S.; Neyman, K. M.; Studt, F.; Gong, J. (2019). Adsorption preference determines segregation direction: A shortcut to more realistic surface models of alloy catalysts. ACS catalysis, 9 (6), 5011–5018. doi:10.1021/acscatal.9b00499
Plessow, P. N.; Smith, A.; Tischer, S.; Studt, F. (2019). Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics. Journal of the American Chemical Society, 141 (14), 5908–5915. doi:10.1021/jacs.9b00585
Polierer, S.; Jelic, J.; Pitter, S.; Studt, F. (2019). On the Reactivity of the Cu/ZrO₂ System for the Hydrogenation of CO₂ to Methanol: A Density Functional Theory Study. The journal of physical chemistry <Washington, DC> / C, 123 (44), 26904–26911. doi:10.1021/acs.jpcc.9b06500
Sharapa, D. I.; Doronkin, D. E.; Studt, F.; Grunwaldt, J.-D.; Behrens, S. (2019). Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling [in press]. Advanced materials, Art. Nr.: 1807381. doi:10.1002/adma.201807381
Zhao, Z.-J.; Liu, S.; Zha, S.; Cheng, D.; Studt, F.; Henkelman, G.; Gong, J. (2019). Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors. Nature reviews, 4 (12), 792–804. doi:10.1038/s41578-019-0152-x
Dietze, E. M.; Abild-Pedersen, F.; Plessow, P. N. (2018). Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. The journal of physical chemistry <Washington, DC> / C, 122 (46), 26563–26569. doi:10.1021/acs.jpcc.8b09303
Dietze, E. M.; Plessow, P. N. (2018). Kinetic Monte Carlo Model for Gas Phase Diffusion in Nanoscopic Systems. The journal of physical chemistry <Washington, DC> / C, 122 (21), 11524–11531. doi:10.1021/acs.jpcc.8b01816
Fečík, M.; Plessow, P. N.; Studt, F. (2018). Simple Scheme to Predict Transition-State Energies of Dehydration Reactions in Zeolites with Relevance to Biomass Conversion. The journal of physical chemistry <Washington, DC> / C, 122 (40), 23062–23067. doi:10.1021/acs.jpcc.8b07659
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). 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. Applied catalysis / A, 551, 106–121. doi:10.1016/j.apcata.2017.12.008
Kulkarni, A. R.; Zhao, Z.-J.; Siahrostami, S.; Nørskov, J. K.; Studt, F. (2018). Cation-exchanged zeolites for the selective oxidation of methane to methanol. Catalysis science & technology, 8 (1), 114–123. doi:10.1039/c7cy01229b
Müller, S. A.; Degler, D.; Feldmann, C.; Türk, M.; Moos, R.; Fink, K.; Studt, F.; Gerthsen, D.; Barsan, N.; Grunwaldt, J.-D. (2018). Exploiting Synergies in Catalysis and Gas Sensing using Noble Metal-Loaded Oxide Composites. ChemCatChem, 10 (5), 864–880. doi:10.1002/cctc.201701545
Plessow, P. N.; Studt, F. (2018). Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations. Catalysis science & technology, 8 (17), 4420–4429. doi:10.1039/C8CY01194J
Schumann, J.; Medford, A. J.; Yoo, J. S.; Zhao, Z.; Bothra, P.; Cao, A.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K. (2018). Selectivity of Synthesis Gas Conversion to C Oxygenates on fcc(111) Transition-Metal Surfaces. ACS catalysis, 8 (4), 3447–3453. doi:10.1021/acscatal.8b00201
Yoo, J. S.; Schumann, J.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K. (2018). Theoretical Investigation of Methane Oxidation on Pd(111) and Other Metallic Surfaces. The journal of physical chemistry <Washington, DC> / C, 122 (28), 16023–16032. doi:10.1021/acs.jpcc.8b02142
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). Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation. Angewandte Chemie / International edition, 56 (30), 8711–8715. doi:10.1002/anie.201703468
Chou, C.- wen; Kurz, C.; Hume, D. B.; Plessow, P. N.; Leibrandt, D. R.; Leibfried, D. (2017). Preparation and coherent manipulation of pure quantum states of a single molecular ion. Nature <London>, 545 (7653), 203–207. doi:10.1038/nature22338
Goncalves, T. J.; Arnold, U.; Plessow, P. N.; Studt, F. (2017). Theoretical Investigation of the Acid Catalyzed Formation of Oxymethylene Dimethyl Ethers from Trioxane and Dimethoxymethane. ACS catalysis, 7 (5), 3615–3621. doi:10.1021/acscatal.7b00701
Hensley, A. J. R.; Ghale, K.; Rieg, C.; Dang, T.; Anderst, E.; Studt, F.; Campbell, C. T.; McEwen, J.-S.; Xu, Y. (2017). DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals. The journal of physical chemistry <Washington, DC> / C, 121 (9), 4937–4945. doi:10.1021/acs.jpcc.6b10187
Li, L.; Plessow, P. N.; Rieger, M.; Sauer, S.; Sánchez-Carrera, R. S.; Schaefer, A.; Abild-Pedersen, F. (2017). Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach. The journal of physical chemistry <Washington, DC> / C, 121 (8), 4261–4269. doi:10.1021/acs.jpcc.6b11549
Schachtl, E.; Yoo, J. S.; Gutiérrez, O. Y.; Studt, F.; Lercher, J. A. (2017). Impact of Ni promotion on the hydrogenation pathways of phenanthrene on MoS2/γ-Al2O3. Journal of catalysis, 352, 171–181. doi:10.1016/j.jcat.2017.05.003
Shi, X.; Siahrostami, S.; Li, G.-L.; Zhang, Y.; Chakthranont, P.; Studt, F.; Jaramillo, T. F.; Zheng, X.; Nørskov, J. K. (2017). Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide. Nature Communications, 8 (1), Art. Nr.: 701. doi:10.1038/s41467-017-00585-6
Siahrostami, S.; Li, G.; Nørskov, J. K.; Studt, F. (2017). Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes. Catalysis letters, 147 (11), 1–8. doi:10.1007/s10562-017-2200-8
Yang, C.; Yu, X.; Pleßow, P. N.; Heißler, S.; Weidler, P. G.; Nefedov, A.; Studt, F.; Wang, Y.; Wöll, C. (2017). Rendering Photoreactivity to Ceria: The Role of Defects. Angewandte Chemie / International edition, 56 (45), 14301–14305. doi:10.1002/anie.201707965
Aljama, H.; Yoo, J. S.; Nørskov, J. K.; Abild-Pedersen, F.; Studt, F. (2016). Methanol Partial Oxidation on Ag(1 1 1) from First Principles. ChemCatChem, 8 (23), 3621–3625. doi:10.1002/cctc.201601053
Garcia-Pintos, D.; Voss, J.; Jensen, A. D.; Studt, F. (2016). Hydrodeoxygenation of Phenol to Benzene and Cyclohexane on Rh(111) and Rh(211) Surfaces: Insights from Density Functional Theory. The journal of physical chemistry <Washington, DC> / C, 120 (33), 18529–18537. doi:10.1021/acs.jpcc.6b02970
Kulkarni, A. R.; Zhao, Z.-J.; Siahrostami, S.; Nørskov, J. K.; Studt, F. (2016). Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites. ACS catalysis, 6 (10), 6531–6536. doi:10.1021/acscatal.6b01895
Plessow, P. N.; Abild-Pedersen, F. (2016). Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments. ACS catalysis, 6 (10), 7098–7108. doi:10.1021/acscatal.6b01646
Siahrostami, S.; Tsai, C.; Karamad, M.; Koitz, R.; García-Melchor, M.; Bajdich, M.; Vojvodic, A.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F. (2016). Two-Dimensional Materials as Catalysts for Energy Conversion. Catalysis letters, 146 (10), 1917–1921. doi:10.1007/s10562-016-1837-z
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). High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration. Nano research, 10 (4), 1163–1177. doi:10.1007/s12274-016-1347-8
Zhao, Z.-J.; Kulkarni, A.; Vilella, L.; Nørskov, J. K.; Studt, F. (2016). Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite. ACS catalysis, 6 (6), 3760–3766. doi:10.1021/acscatal.6b00440