Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 9: Surface Chemical Reactions and Heterogeneous Catalysis I
O 9.4: Vortrag
Montag, 31. März 2014, 11:15–11:30, PHY C 213
Cu/ZnO nanocatalysts in response to environmental conditions: Surface morphology, electronic structure, redox state and CO2 activation — Luis Martínez-Suárez1, •Johannes Frenzel1, Bernd Meyer1,2, and Domink Marx1 — 1Theoretische Chemie, Ruhr–Universität Bochum,44780 Bochum, Germany — 2ICMM and CCC, Uni Erlangen-Nürnberg, 91052 Erlangen, Germany
By performing extensive DFT calculations in combination with a thermodynamic formalism we establish an atomistic understanding of gas phase-induced changes of surface morphology, redox properties and reactivity of ZnO supported Cu nanocatalyst [1] which shows strong metal-support interactions (SMSI) [2-7]. Being subject to electronic charge transfer processes across the metal-support interface [7,8] we explore surface stabilization and site dependent redox state of both catalyst components in response to the redox properties of the surrounding gas phase . Further, ab initio molecular dynamics unveils the vital nature of the deposited metal which, besides reduced Zn in the ZnO support, enhances CO2 activation over Cu.
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