Fritz Haber Institute of the Max Planck Society

Publications by the Fritz Haber Institute (2001-)

Journal Article (274)

2019

Journal Article

Abdel-Mageed, A.M., A. Klyushin, A. Knop-Gericke, R. Schlögl and R.J. Behm: Influence of CO on the Activation, O-Vacancy Formation, and Performance of Au/ZnO Catalysts in CO₂ Hydrogenation to Methanol. The Journal of Physical Chemistry Letters 10 (13), 3645–3653 (2019).

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Abdel-Mageed, A.M., A. Klyushin, A. Rezvani, A. Knop-Gericke, R. Schlögl and R.J. Behm: Ladungszustand von Au‐Nanopartikeln während der Methanolsynthese aus CO₂/H₂ an Au/ZnO‐Katalysatoren: Einsichten aus Operando IR‐Spektroskopie und In‐situ XPS‐ und XAS‐Messungen. Angewandte Chemie 131 (30), 10431–10436 (2019).

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Abdel-Mageed, A.M., A. Klyushin, A. Rezvani, A. Knop-Gericke, R. Schlögl and R.J. Behm: Negative Charging of Au Nanoparticles during Methanol Synthesis from CO_₂/H_₂ on a Au/ZnO Catalyst: Insights from Operando Infrared and Near‐ambient Pressure XPS and XAS. Angewandte Chemie International Edition 58 (30), 10325–10329 (2019).

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Abdulhussein, H.A., P. Ferrari, J. Vanbuel, C. Heard, A. Fielicke, P. Lievens, E. Janssens and R.L. Johnston: Altering CO binding on gold cluster cations by Pd-doping. Nanoscale 11 (34), 16130–16141 (2019).

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Ahmadi, M., J. Timoshenko, F. Behafarid and B. Roldan Cuenya: Tuning the Structure of Pt Nanoparticles through Support Interactions: An In Situ Polarized X-ray Absorption Study Coupled with Atomistic Simulations. The Journal of Physical Chemistry C 123 (16), 10666–10676 (2019).

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Alberi, K., M.B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M.L. Green, M. Kanatzidis, M.F. Toney, S. Butenko, B. Meredig, S. Lany, U.R. Kattner, A. Davydov, E.S. Toberer, V. Stevanovic, A. Walsh, N.-G. Park, A. Aspuru-Guzik, D.P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L.W. Martin, A.M. Rappe, S.-H. Wei and J. Perkins: The 2019 materials by design roadmap. Journal of Physics D: Applied Physics 52 (1), 013001 (2019).

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Alekhin, A., I. Razdolski, M. Berritta, D. Bürstel, V. Temnov, D. Diesing, U. Bovensiepen, G. Woltersdorf, P.M. Oppeneer and A. Melnikov: Magneto-optical properties of Au upon the injection of hot spin-polarized electrons across Fe/Au(0 0 1) interfaces. Journal of Physics: Condensed Matter 31 (12), 124002 (2019).

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Ali, H., R. Seidel, A. Bergmann and B. Winter: Cover: Electronic structure of aqueous-phase anatase titanium dioxide nanoparticles probed by liquid jet photoelectron spectroscopy. Journal of Materials Chemistry A 7 (12), 6575–6575 (2019).

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Ali, H., R. Seidel, A. Bergmann and B. Winter: Electronic structure of aqueous-phase anatase titanium dioxide nanoparticles probed by liquid jet photoelectron spectroscopy. Journal of Materials Chemistry A 7 (12), 6665–6675 (2019).

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Alvarez-Galvan, C., M. Melian, L. Ruiz-Matas, J.L. Eslava, R.M. Navarro, M. Ahmadi, B. Roldan Cuenya and J.L.G. Fierro: Partial Oxidation of Methane to Syngas Over Nickel-Based Catalysts: Influence of Support Type, Addition of Rhodium, and Preparation Method. Frontiers in Chemistry 7, 104 (2019).

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Alvermann, A., A. Basermann, H.-J. Bungartz, C. Carbogno, D. Ernst, H. Fehske, Y. Futamura, M. Galgon, G. Hager, S. Huber, T. Huckle, A. Ida, A. Imakura, M. Kawai, S. Köcher, M. Kreutzer, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Nakajima, L. Nemec, K. Reuter, M. Rippl, M. Röhrig-Zöllner, T. Sakurai, M. Scheffler, C. Scheurer, F. Shahzad, D. Simoes Brambila, J. Thies and G. Wellein: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), 699–717 (2019).

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Amakawa, K., Y. Wang, J. Kröhnert, R. Schlögl and A. Trunschke: Acid sites on silica-supported molybdenum oxides probed by ammonia adsorption: Experiment and theory. Molecular Catalysis 478, 110580 (2019).

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Journal Article

Andersen, M., J.S. Cingolani and K. Reuter: Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. The Journal of Physical Chemistry C 123 (36), 22299–22310 (2019).

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Andersen, M., S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).

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Andersen, M., C. Panosetti and K. Reuter: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019).

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Anke, S., G. Bendt, I. Sinev, H.R. Hajiyani, H. Antoni, I. Zegkinoglou, H. Jeon, R. Pentcheva, B. Roldan Cuenya, S. Schulz and M. Muhler: Selective 2-Propanol Oxidation over Unsupported Co₃O₄ Spinel Nanoparticles: Mechanistic Insights into Aerobic Oxidation of Alcohols. ACS Catalysis 9 (7), 5974–5985 (2019).

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Attia, S., E.J. Spadafora, J. Hartmann, H.-J. Freund and S. Schauermann: Molecular beam/infrared reflection-absorption spectroscopy apparatus for probing heterogeneously catalyzed reactions on functionalized and nanostructured model surfaces. Review of Scientific Instruments 90 (5), 053903 (2019).

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Bagger, A., R. Aran Ais, J.H. Stenlid, E.C.dos Santos, L. Arnarson, K.D. Jensen, M. Escudero-Escribano, B. Roldan Cuenya and J. Rossmeisl: Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions. ChemPhysChem 20 (22), 3096–3105 (2019).

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Bagus, P.S., C.J. Nelin, S.V. Levchenko, X. Zhao, E. Davis, H. Kuhlenbeck and H.-J. Freund: Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), 25431–25438 (2019).

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Bagus, P.S., C.J. Nelin, X. Zhao, S.V. Levchenko, E. Davis, X. Weng, F. Späth, C. Papp, H. Kuhlenbeck and H.-J. Freund: Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019).

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Barroo, C., Z.-J. Wang, R. Schlögl and M.G. Willinger: Imaging the dynamics of catalysed surface reactions by in situ scanning electron microscopy. Nature Catalysis 3 (1), 30–39 (2019).

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Barroo, C., Z.-J. Wang and M.G. Willinger: Pattern Formation in Catalyzed Surface Reactions Studied by In Situ SEM. Microscopy and Microanalysis 25 (S1), 39–40 (2019).

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Barroo, C., Z.-J. Wang and M.G. Willinger: Imaging Reaction Dynamics on Inverse Model Catalyst Surfaces by In Situ Environmental SEM. Microscopy and Microanalysis 25 (S2), 510–511 (2019).

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Bartel, C.J., C.A. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli and M. Scheffler: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (2019).

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Belviso, F., V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata: Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939–14980 (2019).

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Bergmann, A. and B. Roldan Cuenya: Operando Insights into Nanoparticle Transformations during Catalysis. ACS Catalysis 9 (11), 10020–10043 (2019).

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Bikaljevic, D., R. Rameshan, N. Köpfle, T. Götsch, E. Mühlegger, R. Schlögl, S. Penner, N. Memmel and B. Klötzer: Structural and kinetic aspects of CO oxidation on ZnO_x-modified Cu surfaces. Applied Catalysis A 572, 151–157 (2019).

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Bloch, E., S. Beaulieu, D. Descamps, S. Petit, F. Légaré, A. Magunov, Y. Mairesse and V. Strelkov: Hyper-Raman lines emission concomitant with high-order harmonic generation. New Journal of Physics 21 (7), 073006 (2019).

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Blowey, P.J., R.J. Maurer, L.A. Rochford, D.A. Duncan, J.-H. Kang, D.A. Warr, A.J. Ramadan, T.-L. Lee, P.K. Thakur, G. Costantini, K. Reuter and D.P. Woodruff: The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C 123 (13), 8101–8111 (2019).

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Böckmann, H., S. Liu, M. Müller, A. Hammud, M. Wolf and T. Kumagai: Near-Field Manipulation in a Scanning Tunneling Microscope Junction with Plasmonic Fabry-Pérot Tips. Nano Letters 19 (6), 3597–3602 (2019).

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Böckmann, H., M. Müller, A. Hammud, M.G. Willinger, M. Pszona, J. Waluk, M. Wolf and T. Kumagai: Near-Field Spectral Response of Optically Excited Scanning Tunneling Microscope Junctions Probed by Single-Molecule Action Spectroscopy. The Journal of Physical Chemistry Letters 10, 2068–2074 (2019).

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Bojer, C., K. Ament, H. Schmalz, J. Breu and T. Lunkenbein: Electrostatic attraction of nanoobjects - a versatile strategy towards mesostructured transition metal compounds. CrystEngComm 21 (33), 4840–4850 (2019).

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Bondarchuk, O., S.K. Shaikhutdinov and H.-J. Freund: Interaction of Gold with Oxide Nanoparticles: Size or Electronic Effect? The Journal of Physical Chemistry C 123 (19), 12376–12381 (2019).

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Bruix, A., J.T. Margraf, M. Andersen and K. Reuter: First-Principles Based Multiscale Modeling of Heterogeneous Catalysis. Nature Catalysis 2 (8), 659–670 (2019).

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Buechner, C., S.M. Gericke, L. Trotochaud, O. Karslıoǧlu, J. Raso and H. Bluhm: Quantitative Characterization of a Desalination Membrane Model System by X‑ray Photoelectron Spectroscopy. Langmuir 35 (35), 11315–11321 (2019).

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Buttersack, T., P.E. Mason, R.S. McMullen, T. Martinek, K. Brezina, D. Hein, H. Ali, C. Kolbeck, H.C. Schewe, S. Malerz, B. Winter, R. Seidel, O. Marsalek, P. Jungwirth and S.E. Bradforth.: Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet. Journal of the American Chemical Society 141 (5), 1838–1841 (2019).

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Calaza, F.C., M.A. Baltanás, M. Sterrer and H.-J. Freund: Adsorption and Decomposition of Glycerol on Pristine and Oxygen Modified Au(111) Surfaces. Topics in Catalysis 62 (12-16), 1053–1066 (2019).

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Chmiela, S., H.E. Sauceda, I. Poltavsky, K.-R. Müller and A. Tkatchenko: sGDML: Constructing accurate and data efficient molecular force fields using machine learning. Computer Physics Communications 240, 38–45 (2019).

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Choi, Y.-W., F. Scholten, I. Sinev and B. Roldan Cuenya: Enhanced Stability and CO/Formate Selectivity of Plasma-Treated SnO_x/AgO_x Catalysts during CO₂ Electroreduction. Journal of the American Chemical Society 141 (13), 5261–5266 (2019).

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Christiansen, D., M. Selig, E. Malic, R. Ernstorfer and A. Knorr: Theory of exciton dynamics in time-resolved ARPES: Intra- and intervalley scattering in two-dimensional semiconductors. Physical Review B 100 (20), 205401 (2019).

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Davis, E., G. Berti, H. Kuhlenbeck, V. Vonk, A. Stierle and H.-J. Freund: Growth of well-ordered iron sulfide thin films. Physical Chemistry Chemical Physics 21 (36), 20204–20210 (2019).

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Debnath, S., X. Song, M.R. Fagiani, M.L. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schöllkopf, A. Lyalin, D.M. Neumark and K.R. Asmis: CO₂ Adsorption on Ti₃O₆^-: A Novel Carbonate Binding Motif. The Journal of Physical Chemistry C 123 (13), 8439–8446 (2019).

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Dilla, M., A.E. Becerikli, A. Jakubowski, R. Schlögl and S. Ristig: Development of a tubular continuous flow reactor for the investigation of improved gas–solid interaction in photocatalytic CO₂ reduction on TiO₂. Photochemical & Photobiological Sciences 18 (2), 314–318 (2019).

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Dilla, M., A. Jakubowski, S. Ristig, J. Strunk and R. Schlögl: The fate of O₂ in photocatalytic CO₂ reduction on TiO₂ under conditions of highest purity. Physical Chemistry Chemical Physics 21 (29), 15949–15957 (2019).

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Dilla, M., N.G. Moustakas, A.E. Becerikli, T. Peppel, A. Springer, R. Schlögl, J. Strunk and S. Ristig: Judging the feasibility of TiO₂ as photocatalyst for chemical energy conversion by quantitative reactivity determinants. Physical Chemistry Chemical Physics 21 (24), 13144–13150 (2019).

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Dornes, C., Y. Acremann, M. Savoini, M. Kubli, M.J. Neugebauer, E. Abreu, L. Huber, G. Lantz, C.A.F. Vaz, H. Lemke, E.M. Bothschafter, M. Porer, V. Esposito, L. Rettig, M. Buzzi, A. Alberca, Y.W. Windsor, P. Beaud, U. Staub, D. Zhu, S. Song, J.M. Glownia and S.L. Johnson: The ultrafast Einstein–de Haas effect. Nature 565 (7738), 209–222 (2019).

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Draxl, C.: Artificial intelligence in materials science - hype or revolution? SPG Mitteilungen 59, 23–23 (2019).

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Draxl, C. and M. Scheffler: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 2 (3), 036001 (2019).

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Dybbert, V., S.M. Fehr, F. Klein, A. Schaadt, A. Hoffmann, E. Frei, E. Erdem, T. Ludwig, H. Hillebrecht and I. Krossing: Oxidative Fluorination of Cu/ZnO Methanol Catalysts. Angewandte Chemie International Edition 58 (37), 12935–12939 (2019).

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Dybbert, V., S.M. Fehr, F. Klein, A. Schaadt, A. Hoffmann, E. Frei, E. Erdem, T. Ludwig, H. Hillebrecht and I. Krossing: Oxidative Fluorination of Cu/ZnO Methanol Catalysts. Angewandte Chemie 131 (37), 13069–13073 (2019).

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