We present work examining TiO2 catalysts and variousassociated photocatalytic processes. TiO2 is used for a variety ofapplications, including pollutant degradation as well as a support fortransition metal catalysts, such as Au. Our efforts in modeling TiO2have largely been focused on two areas: (1) photo-reactivity of organic moleculesand (2) the nature of surface defects. In conjunction with experimentalstudies, our work has provided a basis for understanding the mechanisms ofcomplex photocatalytic reactions, as well as how excess electrical charge dueto surface defects may profoundly control reaction directions. We also present workmodeling zeolites, widely-used catalysts consisting of SiO2 andvarious other elements. The structure of zeolite surfaces was modeled in aneffort to understand surface-related phenomena. Part of this work was performedat Pacific Northwest National Laboratory (PNNL). PNNL is operated for the U.S.Department of Energy by Battelle.

Density functional theory modeling of metal oxide catalysts

242nd National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.