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 activationLuis Martínez-Suárez1, •Johannes Frenzel1, Bernd Meyer1,2, and Domink Marx11Theoretische 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.

[1] Martínez-Suárez, L., Frenzel, J., Meyer,. B., and Marx, D., PRL 110, 086108 (2013) [2] Tauster, S. J., Fung, S. C., Baker, R. T. K., and Horsley, J. A., Science 211, 1121 (1981). [3] Clausen, B. S., et al., Top. Catal. 1, 367-376 (1994). [4] Wagner, J. B., et al., J. Phys. Chem. B 107, 7753 (2003). [5] Wilmer, H., and Hinrichsen, O., Catal. Lett. 82, 117-122 (2002). [6] Behrens, M., et al., Science 336, 893 (2012). [7] Frost, J. C., Nature (London) 334, 577 (1998) [8] Liao, F., et al. Angew. Chem. Int. Ed. 51, 5832 (2012).

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