Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session T60: Poster Session III
1:00 PM,
Thursday, March 8, 2018
LACC
Room: West Hall A
Abstract ID: BAPS.2018.MAR.T60.318
Abstract: T60.00318 : Computational study of catalytic activity of high index platinum surfaces
Presenter:
Gabriele Tomaschun
(Carl von Ossietzky University of Oldenburg)
Authors:
Gabriele Tomaschun
(Carl von Ossietzky University of Oldenburg)
Thorsten Klüner
(Carl von Ossietzky University of Oldenburg)
In the present work we analyze the influence of stepped and kinked Pt surfaces on the catalytic reactivity and selectivity of condensation, oxidation reactions of light alcohols and hydrogenation reactions. These calculations are performed using the exchange-correlation functional PBE [3] implemented in the Vienna ab initio simulation package (VASP) [4]. Fundamental mechanistic studies of adsorption sites, adsorption energies and transition states are performed in order to determine favorable reaction pathways and mechanisms on these high index Pt surfaces.
[1] K. An, G. A. Somorjai, ChemCatChem 2012, 4, 1512.
[2] S. Motoo, N. Furuya, Electroanal. Chem. 1984, 172, 339.
[3] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
[4] G. Kresse, J. Hafner, Phys. Rev. B 1994, 49, 14251.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.T60.318
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