P-We-155 Studies on the Metathesis Reaction of Ethylene and 2-Butene to Propylene over WO3 Surfaces

Wednesday, June 8, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Zhuo Cheng and Cynthia S. Lo, Department of Energy, Environmental and Chemical Engineering, Washington University in St. Louis, Saint Louis, MO
We investigate the adsorption and metathesis reactions of ethylene and 2-butene to yield propylene on WO3 surfaces, using first-principles calculations based on density functional theory.  We demonstrate a possible reaction pathway, as calculated using the nudged elastic method, and show the correlation between WO3 surface structure and reactivity.

Extended Abstracts: