Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 31: Heterogeneous Catalysis: Theory
O 31.10: Vortrag
Dienstag, 8. März 2016, 12:45–13:00, S053
Methanol synthesis over Cu/ZnO from molecular dynamics — Luis Martínez-Suárez, Niklas Siemer, •Johannes Frenzel, and Dominik Marx — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Bochum, Germany
In the industrial process of methanol synthesis from CO2 the presence of dynamical morphological changes is believed to explain the superior performance of the Cu/ZnO catalyst material under reaction conditions. Yet, a highly corrosive syngas atmosphere at elevated temperatures and pressures substantially hampers in situ experimental access to identify the underlying reaction mechanisms and active site(s). Using our combined approach [1,2] of advanced ab initio molecular dynamics and thermodynamically optimized catalysts models [3,4] a huge space of possibilities emerging from the structural and chemical configurations of both, adsorbates and continuously altering Cu/ZnO catalyst material, is successfully explored by pure computational means.[5] Extensive sampling of the underlying free energy landscape discloses an overwhelmingly rich network of parallel, competing and reverse reaction channels that interconnect a host of C1 species. Cu/ZnO interface sites and the near surface region over the catalyst surface were identified as key to some pivotal reaction steps in the global reaction network which, ultimately, embodies also important side reactions and catalyst deactivation. Refs.: [1] Frenzel, J. et al., PSS B 250, 1174, [2] Frenzel, J., Marx, D, JCP 141, 124710 [3] Martínez-Suárez, L. et al., PRL 110, 086108 [4] Martínez-Suárez, L. et al., PCCP 16, 26119 [5] Martínez-Suárez, L. et al., ACS Catal. 5, 4201