Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 20: Surface Chemical Reactions and Heterogeneous Catalysis II

O 20.9: Vortrag

Montag, 11. März 2013, 18:00–18:15, H33

Methanol synthesis on ZnO from molecular dynamics — •Johannes Frenzel and Dominik Marx — LS Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany

Advanced molecular dynamics [1] is demonstrated to be a powerful, comprehensive and general approach to study surface chemical reactions using such as those underlying the heterogeneous catalytic synthesis of methanol from CO on ZnO as a case study[2,3]. This technique opens up a novel dimension in moving closer to the experiment by allowing to explore enormous space of chemical possibilities generating an unexpectedly complex reaction network of apparently simple surface chemical reactions in the first place. In particular, "near-surface states" are identified to be key to some of the steps in the catalytic cycle tanking place at ZnO(0001) surface with oxygen vacancies[4].

Automated exploration techniques in the framework of accelerated molecular dynamics, as opposed to genuinely static approaches, might be the method of choice to address such problems involving competing processes to the molecule-surface interaction.

[1] A. Laio and M. Parrinello, PNAS 99 (2002) 12562; M. Iannuzzi, A. Laio and M. Parrinello, Phys. Rev. Lett. 90 (2003) 238302

[2] J. Kiss, J. Frenzel, N. N. Nair, B. Meyer and D. Marx, JCP 90 (2011) 064710

[3] J. Frenzel, J. Kiss, N. N. Nair, B. Meyer and D. Marx, submitted

[4] J. Kiss, A. Witt, B. Meyer and D. Marx, JPC 130 (2009) 184706

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