Prof. Dr. Joachim Sauer - Publications

2349 O2-Aktivierung an Cerdioxid-Katalysatoren - Zur Bedeutung der kristallographischen Orientierung des Substrats C. Yang, X. Yu, S. Heißler, P. G. Weidler, A. Nefedov, Y. Wang, C. Wöll, T. Kropp, J. Paier, J. Sauer Angewandte Chemie 2017, 129, 16618–16623, 10.1002/ange.201709199

2348 Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3 G. Feng, M. V. Ganduglia-Pirovano, C. F. Huo, J. Sauer The Journal of Physical Chemistry C 2018, 122, 18445–18455, 10.1021/acs.jpcc.8b03764

2347 Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory C. Penschke, J. Paier, J. Sauer The Journal of Physical Chemistry C 2018, 122, 9101–9110, 10.1021/acs.jpcc.8b01998

2253 O2Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation C. Yang, X. Yu, S. Heißler, P. G. Weidler, A. Nefedov, Y. Wang, C. Wöll, T. Kropp, J. Paier, J. Sauer Angewandte Chemie International Edition 2017, 56, 16399–16404, 10.1002/anie.201709199

2138 Oxygen Scrambling of CO2Adsorbed on CaO(001) B. H. Solis, J. Sauer, Y. Cui, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2017, 121, 18625–18634, 10.1021/acs.jpcc.7b05293

2082 Hydration Structures of MgO, CaO, and SrO (001) Surfaces M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry C 2016, 120, 24762–24769, 10.1021/acs.jpcc.6b07434

2081 Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy G. Piccini, M. Alessio, J. Sauer Angewandte Chemie International Edition 2016, 55, 5235–5237, 10.1002/anie.201601534

2080 Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001) A. D. Boese, J. Sauer Journal of Computational Chemistry 2016, 37, 2374–2385, 10.1002/jcc.24462

1790 Methanol adsorption on monocrystalline ceria surfaces C. Yang, F. Bebensee, A. Nefedov, C. Wöll, T. Kropp, L. Komissarov, C. Penschke, R. Moerer, J. Paier, J. Sauer Journal of Catalysis 2016, 336, 116–125, 10.1016/j.jcat.2016.01.003

1789 Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites C. Tuma, J. Sauer The Journal of Chemical Physics 2015, 143, 102810– 10.1063/1.4923086

1788 Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry Letters 2015, 6, 2310–2314, 10.1021/acs.jpclett.5b00885

1787 Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher The Journal of Physical Chemistry C 2015, 119, 6128–6137, 10.1021/acs.jpcc.5b01739

1496 Models in Catalysis J. Sauer, H. J. Freund Catalysis Letters 2014, 145, 109–125, 10.1007/s10562-014-1387-1

1495 Support Effect in Oxide Catalysis: Methanol Oxidation on Vanadia/Ceria T. Kropp, J. Paier, J. Sauer Journal of the American Chemical Society 2014, 136, 14616–14625, 10.1021/ja508657c

1494 Effect of Anharmonicity on Adsorption Thermodynamics G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2014, 10, 2479–2487, 10.1021/ct500291x

1437 Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces K. Kwapien, J. Paier, J. Sauer, M. Geske, U. Zavyalova, R. Horn, P. Schwach, A. Trunschke, R. Schlögl Angewandte Chemie International Edition 2014, 53, 8774–8778, 10.1002/anie.201310632

1347 Die atomare Struktur eines metallgestützten glasartigen dünnen Silikafilms L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H. J. Freund Angewandte Chemie 2012, 124, 416–420, 10.1002/ange.201107097

1346 The Atomic Structure of a Metal-Supported Vitreous Thin Silica Film L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H. J. Freund Angewandte Chemie International Edition 2012, 51, 404–407, 10.1002/anie.201107097

1345 Modellierung von Zeolithen durch zweidimensionale Aluminosilicatfilme auf Metallunterlagen J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H. J. Freund Angewandte Chemie 2012, 124, 6107–6111, 10.1002/ange.201201319

1344 Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H. J. Freund Angewandte Chemie International Edition 2012, 51, 6005–6008, 10.1002/anie.201201319

1343 Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra B. Yang, W. E. Kaden, X. Yu, J. A. Boscoboinik, Y. Martynova, L. Lichtenstein, M. Heyde, M. Sterrer, R. Włodarczyk, M. Sierka, J. Sauer, S. Shaikhutdinov, H. J. Freund Physical Chemistry Chemical Physics 2012, 14, 11344–11351, 10.1039/C2CP41355H

1307 Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2013, 9, 5038–5045, 10.1021/ct4005504

1306 Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, T. Kerber, J. Sauer The Journal of Physical Chemistry C 2011, 115, 21785–21790, 10.1021/jp2062018

1305 Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface S. Tosoni, A. D. Boese, J. Sauer The Journal of Physical Chemistry C 2011, 115, 24871–24879, 10.1021/jp2083538

1304 Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg K. Sillar, J. Sauer Journal of the American Chemical Society 2012, 134, 18354–18365, 10.1021/ja307076t

1303 Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001) A. D. Boese, J. Sauer Physical Chemistry Chemical Physics 2013, 15, 16481– 10.1039/C3CP52321G

1217 Bindung, Aktivierung und Dissoziation von Sauerstoff an dotierten Oxiden Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie 2013, 125, 11595–11598, 10.1002/ange.201305119

1213 Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie International Edition 2013, 52, 11385–11387, 10.1002/anie.201305119

1198 Titration of Ce3+ Ions in the CeO2(111) Surface by Au Adatoms Y. Pan, N. Nilius, H. J. Freund, J. Paier, C. Penschke, J. Sauer Physical Review Letters 2013, 111, 206101–206105, 10.1103/PhysRevLett.111.206101

1173 Interaction of CO with Electron-Rich Defects on MgO(100) S. Sicolo, J. Sauer The Journal of Physical Chemistry C 2013, 117, 8365–8373, 10.1021/jp402546k

1172 Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment J. Paier, C. Penschke, J. Sauer Chemical Reviews 2013, 113, 3949–3985, 10.1021/cr3004949

1168 Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, M. Scheffler Physical Review Letters 2013, 111, 045502–5 pages, 10.1103/PhysRevLett.111.045502

1096 Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals Z. C. Wang, J. W. Liu, M. Schlangen, T. Weiske, D. Schröder, J. Sauer, H. Schwarz Chemistry - A European Journal 2013, 19, 11496–11501, 10.1002/chem.201302133

1082 Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach A. Boscoboinik, X. Yu, E. Emmez, B. Yang, S. Shaikhutdinov, F. D. Fischer, J. Sauer, H. J. Freund J. Phys. Chem. Lett. J. Phys. Chem. C 2013, 117, 13547–13556, 10.1021/jp405533s

1033 Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) R. Wlodarczyk, M. Sierka, J. Sauer, D. Löffler, J. J. Ulrich, X. Yu, B. Yang, I. M. N. Groot, S. Shaikhutdinov, H. J. Freund Physical Review B 2012, 85, 85403–85403, 10.1103/PhysRevB.85.085403

1029 Stabilizing Gold Adatoms by Thiophenyl Derivatives: A Possible Route toward Metal Redispersion B. Yang, Y. Pan, X. Lin, N. Nilius, H. J. Freund, C. Hulot, A. Giraud, S. Blechert, S. Tosoni, J. Sauer Journal of the American Chemical Society 2012, 134, 11161–11167, 10.1021/ja300304s

956 Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Micrsocopy and Sensity-Functional Theory J. F. Jerratsch, X. Shao, N. Nilius, H. J. Freund, C. Popa, M. V. Ganduglia-Piroovano, A. M. Burow, J. Sauer Physical Review Letters 2011, 106, 246801–246801, 10.1103/PhysRevLett.106.246801

842 Structure determination of neutral MgO clusters - hexagonal nanotubes and cages M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, J. Sauer Physical Chemistry Chemical Physics 2012, 14, 2849–2856, 10.1039/C2CP23432G

768 Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110) N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová, M. Kulawik, J. Sauer, H. J. Freund Physical Review B 2010, 81, 45422–45422, 10.1103/PhysRevB.81.045422

622 Structures of the ordered water monolayer on MgO(001) R. Włodarczyk, M. Sierka, K. Kwapień, J. Sauer, E. Carrasco, A. Aumer, J. F. Gomes, M. Sterrer, H. J. Freund Journal of Physical Chemistry C 2011, 115, 6764–6774, 10.1021/jp200112c

468 Acidic catalysis by zeolites and the active site concept J. Sauer On Catalysis Reschetilowski, Wladimir & Hönle, Wolfgang - Edition Ostwald, Vol. 2 VWB - Verlag für Wissenschaft und Bildung 2010, 2, 136–161,

467 Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001) Sergio Tosoni, Joachim Sauer Physical Chemistry Chemical Physics 2010, 12, 14330–14340, 10.1039/c0cp01261k

466 Thickness-Dependent Hydroxylation of MgO(001) Thin Films E. Carrasco, M. A. Brown, M. Sterrer, H.-J. Freund, K. Kwapien, M. Sierka, J. Sauer Journal of Physical Chemistry C 2010, 114, 18207–18214, 10.1021/jp105294e

465 Reactions of H2, CH4, C2H6, and C3H8 with [(MgO)(n)](+) Clusters Studied by Density Functional Theory K. Kwapien, M. Sierka, J. Döbler, J. Sauer ChemCatChem 2010, 2, 819–826, 10.1002/cctc.201000118

464 Preferential Activation of Primary C-H Bonds in the Reactions of Small Alkanes with the Diatomic MgO+center dot Cation D. Schröder, J. Roithová, E. Alikhani, K. Kwapien, J. Sauer Chemistry - A European Journal 2010, 16, 4110–4119, 10.1002/chem.200902373

463 Imaging of individual adatoms on oxide surfaces by dynamic force microscopy G. H. Simon, T. König, H.-P. Rust, M. V. Ganduglia-Pirovano, J. Sauer, M. Heyde, H.-J. Freund Physical Review B 2010, 81, 73411–73411, 10.1103/PhysRevB.81.073411

451 Structural Diversity and Flexibility of MgO Gas-Phase Clusters K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G. Meijer Angewandte Chemie International Edition 2011, 50, 1716–1719, 10.1002/anie.201004617

247 Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to other Vanadium Oxide Species X. Rozanska, J. Sauer Journal Of Physical Chemistry A 2009, 113, 11586–11594, 10.1021/jp9005235

246 Nucleation of gold atoms on vanadyl-terminated V2O3 (0001) N. Nilius, V. Brázdová, M. V. Ganduglia-Pirovano, V. Simic-Milosevic, J. Sauer, H. J. Freund New Journal of Physics 2009, 11, 93007–93007, 10.1088/1367-2630/11/9/093007

245 Activation of C-H bonds mediated by Mo=Mo moieties in heterobimetallic Zn/O/Mo Clusters J. G. Ma, Y. Aksu, L. J. Gregoriades, J. Sauer, M. Driess Dalton Transactions 2010, 39, 103–106, 10.1039/b917585g

236 Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method J. Döbler, M. Sierka, A. Burow, J. Sauer The Journal of Chemical Physics 2009, 130, 174710– 10.1063/1.3123527

235 The [(Al2O3)2]- Anion Cluster: Electron Localization-Delocalization Isomerism J. Sauer, H. J. Zhai, L. S. Lai-Sheng, J. Döbler, M. Sierka ChemPhysChem 2009, 10, 2410–2413, 10.1002/cphc.200900460

137 Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Towards Chemical Accuracy for Barriers S. Svelle, C. Tuma, X. Rozanska, T. Kerber, J. Sauer Journal of the American Chemical Society 2009, 131, 816–825, 10.1021/ja807695p

125 Ab initio study of hydrogen adsorption in MOF-5 K. Sillar, A. Hoffmann, J. Sauer Journal of the American Chemical Society 2009, 131, 4143–4150, 10.1021/ja8099079

124 Counting electrons transferred through a thin alumina film into Au chains N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová, M. Kulawik, J. Sauer, H. J. Freund Physical Review Letters 2008, 100, 96802–96802, 10.1103/PhysRevLett.100.096802

88 Methanaktivierung durch (Al2O3)x+ (x = 3, 4, 5): die Rolle von Sauerstoff-zentrierten Radikalen bei thermischer Abstraktion eines Wasserstoffatoms von Methan M. K. Beyer, J. Döbler, S. Feyel, H. Schwarz, J. Sauer, R. Höckendorf Angewandte Chemie 2008, 120, 1972–1976, 10.1002/ange.200704791

87 Activation of Methane by Oligomeric (Al2O3)x+ (x = 3, 4, 5): The Role of Oxygen-Centered Radicals in Thermal Hydrogen-Atom Abstraction M. K. Beyer, H. Schwarz, R. Höckendorf, J. Döbler, S. Feyel, J. Sauer Angewandte Chemie International Edition 2008, 47, 1946–1950, 10.1002/anie.200704791