P-Tu-24 Hydrocarbon formation from hydrogen-mediated versus direct CO dissociation on Fe(100)

Tuesday, June 7, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Dominic Alfonso and Dan Sorescu, National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, PA
Density functional theory calculations predict that direct CO dissociation pathway is preferred over H-assisted route on Fe(100) due to the higher energy cost required to form and dissociate the hydrogenated intermediates. Microkinetic analysis is underway to determine whether this finding holds at realistic conditions. 

Extended Abstracts: