O-M-Seg-7 Effect of Pre-adsorbed CO on the Adsorption and Dissociation of H2 on PdAg Alloy Surfaces

Monday, June 3, 2013: 11:40 AM
Segell (Galt House Hotel)
Ingeborg-Helene Svenum1, Jeffrey A. Herron2, Manos Mavrikakis2 and Hilde J. Venvik1, (1)Norwegian University of Science and Technology, Norway, (2)University of Wisconsin Madison, USA.
The activation of H2 and CO on Pd3Ag(111) alloy surfaces is investigated using periodic, self-consistent DFT calculations. H and CO occupy preferentially hollow sites at low CO coverage. The differential binding energy of H becomes weaker upon increasing CO coverages, in addition the activation energy for H2 dissociation increases.

Extended Abstracts:

See more of: Advances in Computational Catalysis I
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