Computational study of catalytic activity of high index platinum surfaces

In heterogeneous catalysis the selectivity and reactivity of the catalyst often depends on the surface shape and structure. To enhance the catalytic performance of a catalyst, improvement of surface structure is of great importance. [1] Pt nanoparticles show for instance different catalytic reactivity by varying surface shape and structure.[2] Surfaces with high density of atomic steps and kinks can lead to more active sites and thus increase their reactivity.

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.