OA05 Ni-CeO2 catalysts: a theoretical study of the structure and the potential activity for water gas shift and ethanol reforming reactions

Monday, June 6, 2011: 11:00 AM
Cabot Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Laura Barrio1, Ping Liu2 and Jose A. Rodriguez2, (1)Energia Quimica Sostenibles, Instituto de Catalisis y Petroleoquimica, Madrid, Spain, (2)Chemistry Department, Brookhaven National Laboratory, Upton, NY
Ni-CeO2 systems have proven to be outstanding catalysts for the water gas shift and the ethanol reforming reactions. In this work we aim to reinforce previous experimental studies performed at our group with a theoretical DFT+U study to shed light on the structural properties and possible active sites.

Extended Abstracts: