P-Tu-BRC-47 Cluster Expansions of Coverage Dependent CO Binding on Pd

Tuesday, June 4, 2013
Ballroom C (Galt House Hotel)
John Clay, University of Notre Dame, USA.
The WGS reaction is a widely used reaction to “shift” CO into valuable H2. In order to model the catalytic activity of the WGS reaction, a coverage dependent binding energy of CO is needed. In this presentation, a cluster expansion method will be used to obtain the binding energy.

Extended Abstracts: