Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 107: Heterogeneous Catalysis: Theory II

O 107.1: Talk

Friday, March 24, 2017, 10:30–10:45, TRE Phy

Catalytic activity of high index platinum surfaces — •Gabriele Tomaschun and Thorsten Klüner — IfC, CvO Universität Oldenburg, 26111 Oldenburg

The key challenges of the catalysis are to investigate and improve efficient and environmentally friendly processes. This can be realized by changing the composition of the chemical process or by tuning the shape of the catalyst itself. [1] The Pt nanoparticles as catalysts for instance show different catalytic reactivity by varying the surface shape and structure. [2] It has been established, that the higher density of atomic steps and kinks leads to more active sites on the surface. This might lead to an increasing reactivity for these stepped platinum surfaces. The main focus of our research is to analyze the dependence of the catalytic reactivity and selectivity of the industrially relevant reactions, such as condensation of light alcohols and hydrogenation of furfural, on the surface structure of Pt nanoparticles. The different stepped and kinked Pt surfaces provide thereby a lot of active sites for these reactions, thus detailed insight in the reaction mechanisms can be obtained. The theoretical calculations will be performed using the exchange-correlation functional PBE implemented in the Vienna ab initio simulation package (VASP). [3] The analysis of the adsorption and coadsorption sites, adsorption energies, transition states and the favorable reaction pathways of the investigated reactions will be the main objective of this research. [1] K. An, G. A. Somorjai, ChemCatChem 2012, 4, 1512. [2] S. Motoo, N. Furuya, Electroanal Chem 1984, 172, 339. [3] G. Kresse, J. Hafner, Phys. Rev. B 1994, 49, 14251.