P-We-84 A Systematic Approach to Estimating Oxygen Desorption Barriers Using Density Functional Theory and Temperature Programmed Desorption

Wednesday, June 8, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
John R. Kitchin and Spencer Miller, Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA
We used theory to compute coverage dependent adsorption energies and differential desorption barriers. These barriers were fitted to experimental temperature programmed desorption of oxygen from Pt(111) using scaling factors. Finally, we used the scaling factors to estimate the desorption properties of oxygen on other metals.

Extended Abstracts: