Density functional theory modeling of metal oxide catalysts

N. A. Deskins, Junbo Chen, Roger Rousseau, Yingge Du, Igor Lyubinetsky, Rob Zehr, Michel Dupuis

Research output: Contribution to journalConference articlepeer-review


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.

Original languageEnglish
JournalACS National Meeting Book of Abstracts
Publication statusPublished - Dec 1 2011
Event242nd ACS National Meeting and Exposition - Denver, CO, United States
Duration: Aug 28 2011Sep 1 2011

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Fingerprint Dive into the research topics of 'Density functional theory modeling of metal oxide catalysts'. Together they form a unique fingerprint.

Cite this