Cluster Expansion and Empirical Models of Coverage-Dependent CO Binding on Pd(111) and Supported Pd

McDonough, Steven

Tuesday, June 16, 2015

Ballroom B (Lawrence Convention Center)

Steven McDonough¹, John Clay¹, Houyu Zhu¹, Jeffrey Greeley², W. Nicholas Delgass² and William F. Schneider¹, (1)University of Notre Dame, USA, (2)Purdue University, USA.

Microkinetic models of WGS require reliable but simple models of coverage-dependent binding energies. Here we report an approach for extracting that coverage dependence from DFT results for CO on Pd, relate the coverage dependence to simple adsorbate-adsorbate interactions, and explore how these effects are modified at the metal-support interface.

Extended Abstracts:

20141103-smcdono1-NAMAbstract.pdf (68.3KB) - Extended Abstract

P-Tu-B-157 Cluster Expansion and Empirical Models of Coverage-Dependent CO Binding on Pd(111) and Supported Pd