Density functional theory modeling of metal oxide catalysts

We present work examining TiO ₂ catalysts and various associated photocatalytic processes. TiO ₂ is used for a variety of applications, including pollutant degradation as well as a support for transition metal catalysts, such as Au. Our efforts in modeling TiO ₂ have largely been focused on two areas: (1) photo-reactivity of organic molecules and (2) the nature of surface defects. In conjunction with experimental studies, our work has provided a basis for understanding the mechanisms of complex photocatalytic reactions, as well as how excess electrical charge due to surface defects may profoundly control reaction directions. We also present work modeling zeolites, widely-used catalysts consisting of SiO ₂ and various other elements. The structure of zeolite surfaces was modeled in an effort to understand surface-related phenomena. Part of this work was performed at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the U.S. Department of Energy by Battelle.