Ausgewählte Publikationen

Dolcet, P.; Maurer, F.; Casapu, M.; Grunwaldt, J.-D. (2021). Tracking the evolution of Pt single sites on CeO2. ESRF Highlights 2020, 123–125. 

Ma, M.; Huang, Z.; Doronkin, D. E.; Fa, W.; Rao, Z.; Zou, Y.; Wang, R.; Zhong, Y.; Cao, Y.; Zhang, R.; Zhou, Y. (2021). Ultrahigh surface density of Co-N₂C single-atom-sites for boosting photocatalytic CO₂ reduction to methanol. Applied catalysis / B, Art.-Nr.: 120695. doi:10.1016/j.apcatb.2021.120695 

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

Warmuth, L.; Nails, G.; Casapu, M.; Wang, S.; Behrens, S.; Grunwaldt, J.-D.; Feldmann, C. (2021). Catalytic co oxidation and H${}_2$O${}_2$ direct synthesis over pd and pt-impregnated titania nanotubes. Catalysts, 11 (8), 949. doi:10.3390/catal11080949  

Kohansal, K.; Sharma, K.; Toor, S. S.; Sanchez, E. L.; Zimmermann, J.; Aistrup Rosendahl, L.; Pedersen, T. H. (2021). Bio-Crude Production Improvement during Hydrothermal Liquefaction of Biopulp by Simultaneous Application of Alkali Catalysts and Aqueous Phase Recirculation. Energies, 14 (15), Art.-Nr.: 4492. doi:10.3390/en14154492  

Doronkin, D. E.; Casapu, M. (2021). Present Challenges in Catalytic Emission Control for Internal Combustion Engines. Catalysts, 11 (9), Art.-Nr. 1019. doi:10.3390/catal11091019  

Lacerda de Oliveira Campos, B.; Herrera Delgado, K.; Wild, S.; Studt, F.; Pitter, S.; Sauer, J. (2021). Correction: Surface reaction kinetics of the methanol synthesis and the water gas shift reaction on Cu/ZnO/Al${}_2$O${}_3$. Reaction chemistry & engineering, 6 (8), 1483–1486. doi:10.1039/d1re90031e  

Drexler, M.; Haltenort, P.; Zevaco, T. A.; Arnold, U.; Sauer, J. (2021). Synthesis of tailored oxymethylene ether (OME) fuels via transacetalization reactions. Sustainable energy & fuels, 5 (17), 4311–4326. doi:10.1039/d1se00631b  

Wollak, B.; Doronkin, D. E.; Espinoza, D.; Sheppard, T.; Korup, O.; Schmidt, M.; Alizadefanaloo, S.; Rosowski, F.; Schroer, C.; Grunwaldt, J.-D.; Horn, R. (2021). Exploring Catalyst Dynamics in a Fixed Bed Reactor by Correlative Operando Spatially-Resolved Structure-Activity Profiling. Journal of catalysis. doi:10.1016/j.jcat.2021.08.029 

Alizadehfanaloo, S.; Garrevoet, J.; Seyrich, M.; Murzin, V.; Becher, J.; Doronkin, D. E.; Sheppard, T. L.; Grunwaldt, J.-D.; Schroer, C. G.; Schropp, A. (2021). Tracking dynamic structural changes in catalysis by rapid 2D-XANES microscopy. Journal of synchrotron radiation, 28 (5). doi:10.1107/S1600577521007074 

Uzunidis, G.; Schade, O.; Schild, D.; Grunwaldt, J.; Behrens, S. (2021). Design of bimetallic Au/Cu nanoparticles in ionic liquids: Synthesis and catalytic properties in 5‐(hydroxymethyl)furfural oxidation. ChemNanoMat, cnma.202100258. doi:10.1002/cnma.202100258  

Czioska, S.; Boubnov, A.; Escalera-López, D.; Geppert, J.; Zagalskaya, A.; Röse, P.; Saraçi, E.; Alexandrov, V.; Krewer, U.; Cherevko, S.; Grunwaldt, J.-D. (2021). Increased Ir–Ir Interaction in Iridium Oxide during the Oxygen Evolution Reaction at High Potentials Probed by Operando Spectroscopy. ACS catalysis, 11 (15), 10043–10057. doi:10.1021/acscatal.1c02074 

Niebel, A.; Funke, A.; Pfitzer, C.; Dahmen, N.; Weih, N.; Richter, D.; Zimmerlin, B. (2021). Fast Pyrolysis of Wheat Straw - Improvements of Operational Stability in 10 Years of Bioliq Pilot Plant Operation. Energy and Fuels, 35 (14), 11333–11345. doi:10.1021/acs.energyfuels.1c00851 

Weber, S.; Batey, D.; Cipiccia, S.; Stehle, M.; Abel, K. L.; Gläser, R.; Sheppard, T. L. (2021). Hard X‐ray Nanotomography for 3D Analysis of Coking in Nickel‐based Catalysts. Angewandte Chemie / International edition. doi:10.1002/anie.202106380 

Gossler, S.; Ruwe, L.; Yuan, W.; Yang, J.; Chen, X.; Schmitt, S.; Maier, L.; Kohse-Höinghaus, K.; Qi, F.; Deutschmann, O. (2021). Exploring the interaction kinetics of butene isomers and NO${}_x$ at low temperatures and diluted conditions. Combustion and Flame, 233, Art.-Nr.: 111557. doi:10.1016/j.combustflame.2021.111557  

Dahmen, N.; Deiters, U. K.; Tuma, D. (2021). Professor Dr. rer. nat. Gerhard Manfred Schneider (May 7, 1932 – October 16, 2020): Professor and Chair of Physical Chemistry, Ruhr-University, Bochum, Germany (1969-1997). The journal of supercritical fluids, 174, Art.-Nr.: 105219. doi:10.1016/j.supflu.2021.105219 

Woo, M.; Tischer, S.; Deutschmann, O.; Wörner, M. (2021). Corrigendum to “A step toward the numerical simulation of catalytic hydrogenation of nitrobenzene in Taylor flow at practical conditions” [Chem. Eng. Sci. 230 (2021) 116132]. Chemical engineering science, 234, Art.-Nr.: 116479. doi:10.1016/j.ces.2021.116479 

Raupp, Y. S.; Löser, P. S.; Behrens, S.; Meier, M. A. R. (2021). Selective Catalytic Epoxide Ring-Opening of Limonene Dioxide with Water. ACS sustainable chemistry & engineering, 9 (23), 7713–7718. doi:10.1021/acssuschemeng.1c01788 

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

Schäfer, B.; Toro Chacón, F. A.; Brinkmann, T.; Drews, A.; Jochem, E.; Sauer, J. (2021). Bewertung von Energieeffizienztechnologien mit der Methodik EDUAR&D an zwei Beispielen. Chemie - Ingenieur - Technik, 93 (8), 1247–1256. doi:10.1002/cite.202000251  

Henrich, E.; Dahmen, N.; Pitter, S.; Sauer, J. (2021). 30 Jahre Institut für Heiße Chemie im Kernforschungszentrum Karlsruhe [30 Years Institute for Hot Chemistry at the Nuclear Research Center Karlsruhe]. Chemie - Ingenieur - Technik. doi:10.1002/cite.202100064 

Bartenbach, D.; Wenzel, O.; Popescu, R.; Faden, L.; Reiß, A.; Kaiser, M.; Zimina, A.; Grunwaldt, J.; Gerthsen, D.; Feldmann, C. (2021). Liquid‐Phase Synthesis of Highly Reactive Rare‐Earth Metal Nanoparticles. Angewandte Chemie / International edition, 60 (32), 17373–17377. doi:10.1002/anie.202104955  

Escalera-López, D.; Czioska, S.; Geppert, J.; Boubnov, A.; Röse, P.; Saraçi, E.; Krewer, U.; Grunwaldt, J.-D.; Cherevko, S. (2021). Phase- and Surface Composition-Dependent Electrochemical Stability of Ir-Ru Nanoparticles during Oxygen Evolution Reaction. ACS catalysis, 9300–9316. doi:10.1021/acscatal.1c01682 

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). Unravelling the Zn‐Cu Interaction during Activation of a Zn‐promoted Cu/MgO Model Methanol Catalyst. ChemCatChem, cctc.202100692. doi:10.1002/cctc.202100692 

Obeid, F.; Van, T. C.; Guo, B.; Surawski, N. C.; Hornung, U.; Brown, R. J.; Ramirez, J. A.; Thomas-Hall, S. R.; Stephens, E.; Hankamer, B.; Rainey, T. (2021). The fate of nitrogen and sulphur during co-liquefaction of algae and bagasse: Experimental and multi-criterion decision analysis. Biomass and bioenergy, 151, Art.Nr. 106119. doi:10.1016/j.biombioe.2021.106119 

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). All-organic Z-scheme photoreduction of CO2 with water as the donor of electrons and protons. Applied catalysis / B, 285, 119773. doi:10.1016/j.apcatb.2020.119773 

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

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

Gaur, A.; Sharma, D.; Nitin Nair, N.; Mehta, B. K.; Shrivastava, B. D.; Gogoi, M.; Sarmah, N.; Das, B. K. (2021). Investigating cubane formation and effect of co-crystallization agents in oxo-bridged Co complexes using X-ray absorption spectroscopy. Journal of molecular structure, 1244, Art.-Nr.: 130869. doi:10.1016/j.molstruc.2021.130869 

Stehle, M.; Sheppard, T. L.; Thomann, M.; Fischer, A.; Besser, H.; Pfleging, W.; Grunwaldt, J.-D. (2021). Spatial activity profiling along a fixed bed of powder catalyst during selective oxidation of propylene to acrolein. Catalysis science & technology. doi:10.1039/D1CY00553G 

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). Discovering the role of substrate in aldehyde hydrogenation. Journal of Catalysis, 399, 162–169. doi:10.1016/j.jcat.2021.05.012 

Hähsler, M.; Nádasi, H.; Feneberg, M.; Marino, S.; Giesselmann, F.; Behrens, S.; Eremin, A. (2021). Magnetic Tilting in Nematic Liquid Crystals Driven by Self‐Assembly. Advanced functional materials, 2101847. doi:10.1002/adfm.202101847  

Soares Dias, A. P.; Gomes Fonseca, F.; Catarino, M.; Gomes, J. (2021). Biodiesel Glycerin Valorization into Oxygenated Fuel Additives. Catalysis Letters. doi:10.1007/s10562-021-03646-0 

Dolcet, P.; Maurer, F.; Casapu, M.; Grunwaldt, J.-D. (2021). Insights into the Structural Dynamics of Pt/CeO${}_2$ Single-Site Catalysts during CO Oxidation. Catalysts, 11 (5), Art.-Nr. 617. doi:10.3390/catal11050617  

Schumann, M.; Nielsen, M. R.; Smitshuysen, T. E. L.; Hansen, T. W.; Damsgaard, C. D.; Yang, A.-C. A.; Cargnello, M.; Grunwaldt, J.-D.; Jensen, A. D.; Christensen, J. M. (2021). Rationalizing an Unexpected Structure Sensitivity in Heterogeneous Catalysis - CO Hydrogenation over Rh as a Case Study. ACS Catalysis, 11 (9), 5189–5201. doi:10.1021/acscatal.0c05002 

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). Unlocking synergy in bimetallic catalysts by core–shell design. Nature Materials. doi:10.1038/s41563-021-00996-3 

Dadvand, A.; Bagheri, M.; Samkhaniani, N.; Marschall, H.; Wörner, M. (2021). Advected phase-field method for bounded solution of the Cahn–Hilliard Navier–Stokes equations. Physics of fluids, 33 (5), Art.-Nr.: 053311. doi:10.1063/5.0048614 

Serrer, M.-A.; Stehle, M.; Schulte, M. L.; Besser, H.; Pfleging, W.; Saraci, E.; Grunwaldt, J.-D. (2021). Spatially‐resolved insights into local activity and structure of Ni‐based CO₂ methanation catalysts in fixed‐bed reactors. ChemCatChem, 13 (13), 3010–3020. doi:10.1002/cctc.202100490  

Dahmen, N.; Sauer, J. (2021). Evaluation of techno‐economic studies on the bioliq® process for synthetic fuels production from biomass. Processes, 9 (4), Art.-Nr.: 684. doi:10.3390/pr9040684  

Cao, Z.; Hülsemann, B.; Wüst, D.; Oechsner, H.; Lautenbach, A.; Kruse, A. (2021). Effect of residence time during hydrothermal carbonization of biogas digestate on the combustion characteristics of hydrochar and the biogas production of process water. Bioresource Technology, 333, Art.-Nr.: 125110. doi:10.1016/j.biortech.2021.125110 

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

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

Taghipour, A.; Hornung, U.; Ramirez, J. A.; Brown, R. J.; Rainey, T. J. (2021). Fractional distillation of algae based hydrothermal liquefaction biocrude for co-processing: changes in the properties, storage stability, and miscibility with diesel. Energy Conversion and Management, 236, Art.Nr.: 114005. doi:10.1016/j.enconman.2021.114005 

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

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

Zimmermann, J.; Raffelt, K.; Dahmen, N. (2021). Sequential hydrothermal processing of sewage sludge to produce low nitrogen biocrude. Processes, 9 (3), Art.-Nr.: 491. doi:10.3390/pr9030491  

Becher, J.; Weber, S.; Ferreira Sanchez, D.; Doronkin, D. E.; Garrevoet, J.; Falkenberg, G.; Motta Meira, D.; Pascarelli, S.; Grunwaldt, J.-D.; Sheppard, T. L. (2021). Sample Environment for Operando Hard X-ray Tomography—An Enabling Technology for Multimodal Characterization in Heterogeneous Catalysis. Catalysts, 11 (4), Art.-Nr.: 459. doi:10.3390/catal11040459  

Boukis, N.; Stoll, I. K. (2021). Gasification of biomass in supercritical water, challenges for the process design—lessons learned from the operation experience of the first dedicated pilot plant. Processes, 9 (3), 1–17. doi:10.3390/pr9030455  

Paul, S.; Barman, D.; Chowdhury, C.; Giri, P. K.; De, S. K. (2021). 3D/2D Bi${}_2$S${}_3$/SnS${}_2$ heterostructures: superior charge separation and enhanced solar light-driven photocatalytic performance. CrystEngComm, 23 (11), 2276–2288. doi:10.1039/d0ce01710h 

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

Delgado Otalvaro, N.; Gül Bilir, P.; Herrera Delgado, K.; Pitter, S.; Sauer, J. (2021). Modeling the Direct Synthesis of Dimethyl Ether using Artificial Neural Networks. Chemie - Ingenieur - Technik, 93 (5), 754–761. doi:10.1002/cite.202000226  

Egeberg, A.; Faden, L.-P.; Zimina, A.; Grunwaldt, J.-D.; Gerthsen, D.; Feldmann, C. (2021). Liquid-phase Synthesis of Highly Oxophilic Zerovalent Niobium and Tantalum Nanoparticles. Chemical communications. doi:10.1039/D1CC00681A 

Cao, Y.; Guo, L.; Dan, M.; Doronkin, D. E.; Han, C.; Rao, Z.; Liu, Y.; Meng, J.; Huang, Z.; Zheng, K.; Chen, P.; Dong, F.; Zhou, Y. (2021). Modulating electron density of vacancy site by single Au atom for effective CO${}_2$ photoreduction. Nature Communications, 12 (1), Art.-Nr.: 1675. doi:10.1038/s41467-021-21925-7  

Liebertseder, M.; Wang, D.; Cavusoglu, G.; Casapu, M.; Wang, S.; Behrens, S.; Kübel, C.; Grunwaldt, J.-D.; Feldmann, C. (2021). NaCl-template-based synthesis of TiO₂-Pd/Pt hollow nanospheres for H₂O₂ direct synthesis and CO oxidation. Nanoscale, 13 (3), 2005–2011. doi:10.1039/d0nr08871d  

Dietrich, C.; Chen, S.; Uzunidis, G.; Hähsler, M.; Träutlein, Y.; Behrens, S. (2021). Bimetallic Pd/Sn‐based Nanoparticles and their Catalytic Properties in the Semihydrogenation of Diphenylacetylene. ChemistryOpen, 10 (2), 296–304. doi:10.1002/open.202000298 

Zengel, D.; Stehle, M.; Deutschmann, O.; Casapu, M.; Grunwaldt, J.-D. (2021). Impact of gas phase reactions and catalyst poisons on the NH₃-SCR activity of a V₂O₅-WO₃/TiO₂ catalyst at pre-turbine position. Applied catalysis / B, 288, Article no: 119991. doi:10.1016/j.apcatb.2021.119991 

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). Shape-Selective Synthesis of Intermetallic Pd₃Pb Nanocrystals and Enhanced Catalytic Properties in the Direct Synthesis of Hydrogen Peroxide. ACS catalysis, 11 (4), 2288–2301. doi:10.1021/acscatal.0c03561 

Bakhshan, M.; Wörner, M.; Dadvand, A. (2021). Simulation of droplet impingement on a rigid square obstacle in a microchannel using multiphase lattice Boltzmann method. Computational Particle Mechanics, 95. doi:10.1007/s40571-020-00384-9 

Karp, S. G.; Medina, J. D. C.; Letti, L. A. J.; Woiciechowski, A. L.; Carvalho, J. C. de; Schmitt, C. C.; Oliveira Penha, R. de; Kumlehn, G. S.; Soccol, C. R. (2021). Bioeconomy and biofuels: the case of sugarcane ethanol in Brazil. Biofuels, Bioproducts and Biorefining. doi:10.1002/bbb.2195 

Zengel, D.; Barth, S.; Casapu, M.; Grunwaldt, J.-D. (2021). The Impact of Pressure and Hydrocarbons on NOx Abatement over Cu- and Fe-Zeolites at Pre-Turbocharger Position. Catalysts, 11 (3), 336. doi:10.3390/catal11030336  

Sprenger, P.; Stehle, M.; Gaur, A.; Weiß, J.; Brueckner, D.; Zhang, Y.; Garrevoet, J.; Suuronen, J.-P.; Thomann, M.; Fischer, A.; Grunwaldt, J.-D.; Sheppard, T. L. (2021). Chemical imaging of mixed metal oxide catalysts for propylene oxidation: from model binary systems to complex multicomponent systems. ChemCatChem, 13 (10), 2483–2493. doi:10.1002/cctc.202100054  

Wörner, M.; Samkhaniani, N.; Cai, X.; Wu, Y.; Majumdar, A.; Marschall, H.; Frohnapfel, B.; Deutschmann, O. (2021). Spreading and rebound dynamics of sub-millimetre urea-water-solution droplets impinging on substrates of varying wettability. Applied mathematical modelling, 95, 53–73. doi:10.1016/j.apm.2021.01.038 

Eggart, D.; Zimina, A.; Cavusoglu, G.; Casapu, M.; Doronkin, D. E.; Lomachenko, K. A.; Grunwaldt, J.-D. (2021). Versatile and high temperature spectroscopic cell for operando fluorescence and transmission x-ray absorption spectroscopic studies of heterogeneous catalysts. Review of scientific instruments, 92 (2), Art.-Nr. 023106. doi:10.1063/5.0038428  

Wild, S.; Polierer, S.; Zevaco, T. A.; Guse, D.; Kind, M.; Pitter, S.; Delgado, K. H.; Sauer, J. (2021). Direct DME synthesis on CZZ/H-FER from variable CO${}_2$/CO syngas feeds. RSC Advances, 11 (5), 2556–2564. doi:10.1039/d0ra09754c  

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

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

Deschner, B. J.; Doronkin, D. E.; Sheppard, T. L.; Zimina, A.; Grunwaldt, J.-D.; Dittmeyer, R. (2021). Effect of Selectivity Enhancers on the Structure of Palladium during High-Pressure Continuous-Flow Direct Synthesis of Hydrogen Peroxide in Ethanol. The journal of physical chemistry <Washington, DC> / C, acs.jpcc.0c11246. doi:10.1021/acs.jpcc.0c11246  

Konnerth, P.; Jung, D.; Straten, J. W.; Raffelt, K.; Kruse, A. (2021). Metal oxide-doped activated carbons from bakery waste and coffee grounds for application in supercapacitors. Materials science for energy technologies, 4, 69–80. doi:10.1016/j.mset.2020.12.008  

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

Marquart, W.; Raseale, S.; Prieto, G.; Zimina, A.; Sarma, B. B.; Grunwaldt, J.-D.; Claeys, M.; Fischer, N. (2021). CO2 Reduction over Mo2C-Based Catalysts. ACS catalysis, 11, 1624–1639. doi:10.1021/acscatal.0c05019 

Halim, R.; Papachristou, I.; Kubisch, C.; Nazarova, N.; Wüstner, R.; Steinbach, D.; Chen, G. Q.; Deng, H.; Frey, W.; Posten, C.; Silve, A. (2021). Hypotonic osmotic shock treatment to enhance lipid and protein recoveries from concentrated saltwater Nannochloropsis slurries. Fuel, 287, Art.-Nr.: 119442. doi:10.1016/j.fuel.2020.119442  

Taghipour, A.; Hornung, U.; Ramirez, J. A.; Brown, R. J.; Rainey, T. J. (2021). Aqueous phase recycling in catalytic hydrothermal liquefaction for algal biomass and the effect on elemental accumulation and energy efficiency. Journal of cleaner production, 289, Article: 125582. doi:10.1016/j.jclepro.2020.125582 

Becher, J.; Sanchez, D. F.; Doronkin, D. E.; Zengel, D.; Meira, D. M.; Pascarelli, S.; Grunwaldt, J.-D.; Sheppard, T. L. (2021). Chemical gradients in automotive Cu-SSZ-13 catalysts for NO${}_x$ removal revealed by operando X-ray spectrotomography. Nature catalysis, 4, 46–53. doi:10.1038/s41929-020-00552-3  

Awasthi, M. K.; Rai, R. K.; Behrens, S.; Singh, S. K. (2021). Low-temperature hydrogen production from methanol over a ruthenium catalyst in water. Catalysis science & technology, 11 (1), 136–142. doi:10.1039/d0cy01470b 

Fan, Y.; Fonseca, F. G.; Gong, M.; Hoffmann, A.; Hornung, U.; Dahmen, N. (2021). Energy valorization of integrating lipid extraction and hydrothermal liquefaction of lipid-extracted sewage sludge. Journal of cleaner production, 285, Art.Nr. 124895. doi:10.1016/j.jclepro.2020.124895 

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

Woo, M.; Tischer, S.; Deutschmann, O.; Wörner, M. (2021). A step toward the numerical simulation of catalytic hydrogenation of nitrobenzene in Taylor flow at practical conditions. Chemical engineering science, 230, Art.-Nr.: 116132. doi:10.1016/j.ces.2020.116132 

Schmitt, S.; Schwarz, S.; Ruwe, L.; Horstmann, J.; Sabath, F.; Maier, L.; Deutschmann, O.; Kohse-Höinghaus, K. (2021). Homogeneous conversion of NO${}_x$ and NH${}_3$ with CH${}_4$, CO, and C${}_2$H${}_4$ at the diluted conditions of exhaust-gases of lean operated natural gas engines. International journal of chemical kinetics, 53 (2), 213–229. doi:10.1002/kin.21435  

Wang, C.; Wu, C.; Hornung, U.; Zhu, W.; Dahmen, N. (2021). Suppression of tar and char formation in supercritical water gasification of sewage sludge by additive addition. Chemosphere, 262, Article: 128412. doi:10.1016/j.chemosphere.2020.128412 

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

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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 

Wüst, D.; Rodriguez Correa, C.; Suwelack, K. U.; Köhler, H.; Kruse, A. (2019). Hydrothermal carbonization of dry toilet residues as an added-value strategy – Investigation of process parameters. Journal of environmental management, 234, 537–545. doi:10.1016/j.jenvman.2019.01.005 

Stotz, H.; Maier, L.; Boubnov, A.; Gremminger, A.; Grunwaldt, J.-D.; Deutschmann, O. (2019). Surface reaction kinetics of methane oxidation over PdO. Journal of catalysis, 370, 152–175. doi:10.1016/j.jcat.2018.12.007 

Dahmen, N.; Lewandowski, I.; Zibek, S.; Weidtmann, A. (2019). Integrated lignocellulosic value chains in a growing bioeconomy: Status quo and perspectives. Global change biology / Bioenergy, 11 (1), 107–117. doi:10.1111/gcbb.12586  

Benel, C.; Fischer, A.; Zimina, A.; Steininger, R.; Kruk, R.; Hahn, H.; Léon, A. (2019). Controlling the structure and magnetic properties of cluster-assembled metallic glasses. Materials Horizons, 6 (4), 727–732. doi:10.1039/C8MH01013G  

Benzinger, W.; Daymo, E.; Hettel, M.; Maier, L.; Antinori, C.; Pfeifer, P.; Deutschmann, O. (2019). Reverse Water Gas Shift (RWGS) over Ni - Spatially-Resolved Measurements and Simulations. The chemical engineering journal, 362, 430–441. doi:10.1016/j.cej.2019.01.038 

Dan, M.; Wei, S.; Doronkin, D. E.; Li, Y.; Zhao, Z.; Yu, S.; Grunwaldt, J.-D.; Lin, Y.; Zhou, Y. (2019). Novel MnS/(In${}_x$Cu${}_{1-x}$)${}_2$S${}_3$ composite for robust solar hydrogen sulphide splitting via the synergy of solid solution and heterojunction. Applied catalysis / B, 243, 790–800. doi:10.1016/j.apcatb.2018.11.016  

Jamshidi, F.; Heimel, H.; Hasert, M.; Cai, X.; Deutschmann, O.; Marschall, H.; Wörner, M. (2019). On suitability of phase-field and algebraic volume-of-fluid OpenFOAM® solvers for gas-liquid microfluidic applications. Computer physics communications, 236, 72–85. doi:10.1016/j.cpc.2018.10.015  

Schuler, J.; Hornung, U.; Dahmen, N.; Sauer, J. (2019). Lignin from bark as a resource for aromatics production by hydrothermal liquefaction. Global change biology / Bioenergy, 11 (1), 218–229. doi:10.1111/gcbb.12562  

Rohde, V.; Böringer, S.; Tübke, B.; Adam, C.; Dahmen, N.; Schmiedl, D. (2019). Fractionation of three different lignins by thermal separation techniques - A comparative study. Global change biology / Bioenergy, 11 (SI, 1), 206–217. doi:10.1111/gcbb.12546  

Otromke, M.; White, R. J.; Sauer, J. (2019). Hydrothermal Base Catalyzed Depolymerization and Conversion of Technical Lignin – An Introductory Review. Carbon Resources Conversion, 2, 59–71. doi:10.1016/j.crcon.2019.01.002  

Dahmen, N.; Sauer, J.; Wodarz, S. (2018). Product and process cost assessment. Bioeconomy - Shaping the transition to a sustainable, biobased economy. Ed.: I. Lewandowski, 214–228, Springer International Publishing. 

Hettel, M.; Wörner, M.; Deutschmann, O. (2018). Computational Fluid Dynamics of Catalytic Reactors. Handbook of Materials Modeling – Applications: Current and Emerging Materials. Ed.: W. Andreoni, 1–34, Springer International Publishing. doi:10.1007/978-3-319-50257-1_6-1  

Volpe, M.; Wüst, D.; Merzari, F.; Lucian, M.; Andreottola, G.; Kruse, A.; Fiori, L. (2018). One stage olive mill waste streams valorisation via hydrothermal carbonisation. Waste management, 80, 224–234. doi:10.1016/j.wasman.2018.09.021 

Torkashvand, B.; Maier, L.; Lott, P.; Schedlbauer, T.; Grunwaldt, J.-D.; Deutschmann, O. (2018). Formaldehyde Oxidation Over Platinum: On the Kinetics Relevant to Exhaust Conditions of Lean-Burn Natural Gas Engines. Topics in catalysis, 62 (1-4), 206–213. doi:10.1007/s11244-018-1087-y 

Sprenger, P.; Stehle, M.; Gaur, A.; Gänzler, A. M.; Gashnikova, D.; Kleist, W.; Grunwaldt, J.-D. (2018). Reactivity of Bismuth Molybdates for Selective Oxidation of Propylene Probed by Correlative Operando Spectroscopies. ACS catalysis, 8 (7), 6462–6475. doi:10.1021/acscatal.8b00696 

Fan, Y. J.; Zhu, W.; Gong, M.; Su, Y.; Wang, C. Y. (2018). Investigation of the interaction between intermediates from gasification of biomass in supercritical water: Formaldehyde/formic acid mixtures. International journal of hydrogen energy, 43 (29), 13090–13097. doi:10.1016/j.ijhydene.2018.05.118 

Kruse, A.; Dahmen, N. (2018). Hydrothermal biomass conversion: Quo vadis?. The journal of supercritical fluids, 134, 114–123. doi:10.1016/j.supflu.2017.12.035 

Otromke, M.; Shuttleworth, P. S.; Sauer, J.; White, R. J. (2018). Hydrothermal base catalysed treatment of Kraft Lignin for the preparation of a sustainable carbon fibre precursor. Bioresource technology reports, 5, 251–260. doi:10.1016/j.biteb.2018.11.001  

Arnold, S.; Moss, K.; Dahmen, N.; Henkel, M.; Hausmann, R. (2018). Pretreatment strategies for microbial valorization of bio-oil fractions produced by fast pyrolysis of ash-rich lignocellulosic biomass. Global change biology / Bioenergy, 11 (SI, 1), 181–190. doi:10.1111/gcbb.12544  

Hackbarth, K.; Haltenort, P.; Arnold, U.; Sauer, J. (2018). Recent Progress in the Production, Application and Evaluation of Oxymethylene Ethers. Chemie - Ingenieur - Technik, 90 (10), 1520–1528. doi:10.1002/cite.201800068 

Betz, M.; Arnold, U.; Sauer, J. (2018). Synthese von aromatenfreiem Benzin aus Ethanol. Chemie - Ingenieur - Technik, 90 (9), 1169. doi:10.1002/cite.201855080 

Oyedun, A. O.; Kumar, A.; Oestreich, D.; Arnold, U.; Sauer, J. (2018). The development of the production cost of oxymethylene ethers as diesel additives from biomass. Biofuels, bioproducts and biorefining, 12 (4), 694–710. doi:10.1002/bbb.1887 

Jung, D.; Zimmermann, M.; Kruse, A. (2018). Hydrothermal Carbonization of Fructose: Growth Mechanism and Kinetic Model. ACS sustainable chemistry & engineering, 6 (11), 13877–13887. doi:10.1021/acssuschemeng.8b02118 

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

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). Some New Reactions and Properties of Xanthane Hydride (5-Amino-1,2,4-dithiazole-3-thione). Russian journal of general chemistry, 88 (10), 2050–2057. doi:10.1134/S1070363218100043 

Fan, Y.; Hornung, U.; Dahmen, N.; Kruse, A. (2018). Hydrothermal liquefaction of protein-containing biomass: study of model compounds for Maillard reactions. Biomass Conversion and Biorefinery, 8 (4), 909–923. doi:10.1007/s13399-018-0340-8 

Staerz, A.; Boehme, I.; Degler, D.; Bahri, M.; Doronkin, D. E.; Zimina, A.; Brinkmann, H.; Herrmann, S.; Junker, B.; Ersen, O.; Grunwaldt, J.-D.; Weimar, U.; Barsan, N. (2018). Rhodium oxide surface-loaded gas sensors. Nanomaterials, 8 (11), Art. Nr.: 892. doi:10.3390/nano8110892  

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 

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 

Carriel Schmitt, C.; Gagliardi Reolon, M.; Zimmermann, M.; Raffelt, K.; Grunwaldt, J.-D.; Dahmen, N. (2018). Synthesis and Regeneration of Nickel-Based Catalysts for Hydrodeoxygenation of Beech Wood Fast Pyrolysis Bio-Oil. Catalysts, 8 (10), Article: 449. doi:10.3390/catal8100449  

Baumann, A.; Gaona, X.; Yalçıntaş, E.; Dardenne, K.; Prüßmann, T.; Rothe, J.; Duckworth, S.; Altmaier, M.; Geckeis, H. (2018). Impact of nitrate on the redox chemistry and solubility of Tc(IV) in alkaline, dilute to concentrated aqueous NaCl solutions. Applied geochemistry, 98, 321–330. doi:10.1016/j.apgeochem.2018.10.007 

Sprenger, P.; Sheppard, T. L.; Suuronen, J.-P.; Gaur, A.; Benzi, F.; Grunwaldt, J.-D. (2018). Structural evolution of highly active multicomponent catalysts for selective propylene oxidation. Catalysts, 8 (9), Art. Nr.: 356. doi:10.3390/catal8090356  

Ille, Y.; Kröhl, F.; Velez, A.; Funke, A.; Pereda, S.; Schaber, K.; Dahmen, N. (2018). Activity of water in pyrolysis oil—Experiments and modelling. Journal of analytical and applied pyrolysis, 135, 260–270. doi:10.1016/j.jaap.2018.08.027 

Dietrich, C.; Uzunidis, G.; Träutlein, Y.; Behrens, S. (2018). Synthesis of Bimetallic Pt/Sn-based Nanoparticles in Ionic Liquids. Journal of visualized experiments, (138), e58058. doi:10.3791/58058 

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 

Rohde, V.; Hahn, T.; Wagner, M.; Böringer, S.; Tübke, B.; Brosse, N.; Dahmen, N.; Schmiedl, D. (2018). Potential of a short rotation coppice poplar as a feedstock for platform chemicals and lignin-based building blocks. Industrial crops and products, 123, 698–706. doi:10.1016/j.indcrop.2018.07.034 

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 

Schade, O. R.; Kalz, K. F.; Neukum, D.; Kleist, W.; Grunwaldt, J.-D. (2018). Supported gold- and silver-based catalysts for the selective aerobic oxidation of 5-(hydroxymethyl)furfural to 2,5-furandicarboxylic acid and 5-hydroxymethyl-2-furancarboxylic acid. Green chemistry, 20 (15), 3530–3541. doi:10.1039/C8GC01340C  

Kerkeni, B.; Berthout, D.; Berthomieu, D.; Doronkin, D. E.; Casapu, M.; Grunwaldt, J.-D.; Chizallet, C. (2018). Copper Coordination to Water and Ammonia in Cuᴵᴵ-Exchanged SSZ-13: Atomistic Insights from DFT Calculations and in Situ XAS Experiments. The journal of physical chemistry <Washington, DC> / C, 122 (29), 16741–16755. doi:10.1021/acs.jpcc.8b03572 

Funke, A.; Grandl, R.; Ernst, M.; Dahmen, N. (2018). Modelling and improvement of heat transfer coefficient in auger type reactors for fast pyrolysis application. Chemical engineering and processing, 130, 67–75. doi:10.1016/j.cep.2018.05.023 

Boscagli, C.; Tomasi Morgano, M.; Raffelt, K.; Leibold, H.; Grunwaldt, J.-D. (2018). Influence of feedstock, catalyst, pyrolysis and hydrotreatment temperature on the composition of upgraded oils from intermediate pyrolysis. Biomass and bioenergy, 116, 236–248. doi:10.1016/j.biombioe.2018.06.022  

Kruse, A.; Zevaco, T. (2018). Properties of Hydrochar as Function of Feedstock, Reaction Conditions and Post-Treatment. Energies, 11 (3), 674. doi:10.3390/en11030674  

Gong, M.; Wang, Y.; Fan, Y.; Zhu, W.; Zhang, H.; Su, Y. (2018). Polycyclic aromatic hydrocarbon formation during the gasification of sewage sludge in sub- and supercritical water: Effect of reaction parameters and reaction pathways. Waste management, 72, 287–295. doi:10.1016/j.wasman.2017.11.024 

Henrich, T.; Abeln, J.; Betz, M. (2018). Einstufige Dimethylethersynthese: Modellierung der Kinetik aus isothermen, experimentellen Daten [Direct Dimethyl Ether Synthesis: Modelling of the Kinetics from Isothermal, Experimental Data]. Chemie - Ingenieur - Technik, 90 (3), 307–315. doi:10.1002/cite.201600131 

Gentzen, M.; Doronkin, D. E.; Sheppard, T. L.; Grunwaldt, J.-D.; Sauer, J.; Behrens, S. (2018). An intermetallic Pd₂Ga nanoparticle catalyst for the single-step conversion of CO-rich synthesis gas to dimethyl ether. Applied catalysis / A, 562, 206–214. doi:10.1016/j.apcata.2018.04.018 

Schmitt, C. C.; Raffelt, K.; Zimina, A.; Krause, B.; Otto, T.; Rapp, M.; Grunwaldt, J.-D.; Dahmen, N. (2018). Hydrotreatment of Fast Pyrolysis Bio-oil Fractions Over Nickel-Based Catalyst. Topics in catalysis, 61 (15-17), 1769–1782. doi:10.1007/s11244-018-1009-z  

Stoll, K. I.; Herbig, S.; Zwick, M.; Boukis, N.; Sauer, J.; Neumann, A.; Oswald, F. (2018). Fermentation of H₂ and CO₂ with Clostridium ljungdahlii at Elevated Process Pressure – First Experimental Results. Chemical engineering transactions, 64, 151–156. doi:10.3303/CET1864026 

Gossler, H.; Maier, L.; Angeli, S.; Tischer, S.; Deutschmann, O. (2018). CaRMeN: a tool for analysing and deriving kinetics in the real world. Physical chemistry, chemical physics, 20 (16), 10857–10876. doi:10.1039/C7CP07777G 

Sauer, J.; Klemm, E. (2018). Chemische Reaktionstechnik in Zeiten der Energiewende. Chemie - Ingenieur - Technik, 90 (5), 575. doi:10.1002/cite.201870052 

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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 

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${}_{2+}$ Oxygenates on fcc(111) Transition-Metal Surfaces. ACS catalysis, 8 (4), 3447–3453. doi:10.1021/acscatal.8b00201 

Gentzen, M.; Doronkin, D. E.; Sheppard, T. L.; Grunwaldt, J. D.; Sauer, J.; Behrens, S. (2018). Bifunctional catalysts based on colloidal Cu/Zn nanoparticles for the direct conversion of synthesis gas to dimethyl ether and hydrocarbons. Applied catalysis / A, 557, 99–107. doi:10.1016/j.apcata.2018.03.008 

Wörner, M.; Cai, X.; Alla, H.; Yue, P. (2018). A semi-analytical method to estimate the effective slip length of spreading spherical-cap shaped droplets using Cox theory. Fluid dynamics research, 50 (3), 035501. doi:10.1088/1873-7005/aaaef6 

Steinbach, D.; Kruse, A.; Sauer, J.; Vetter, P. (2018). Sucrose Is a Promising Feedstock for the Synthesis of the Platform Chemical Hydroxymethylfurfural. Energies, 11 (3), 645. doi:10.3390/en11030645