P-Tu-94 Theoretical Studies of Initial Activation of CO2 on TiO2 surfaces

Tuesday, June 7, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Haiying He, Peter Zapol and Larry A. Curtiss, Materials Science Division, Argonne National Laboratory, Argonne, IL
This study has provided insight into the initial activation pathways of CO2 to formic acid photocatalyzed by TiO2 and identified the rate-limiting step based on first-principles calculations. Potential candidates for surface atomic doping were determined by computational materials screening and suggested higher CO2 conversion efficiency.

Extended Abstracts: