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: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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
Title of host publicationACS National Meeting Book of Abstracts
Publication statusPublished - 2011
Event242nd ACS National Meeting and Exposition - Denver, CO, United States
Duration: Aug 28 2011Sep 1 2011

Other

Other242nd ACS National Meeting and Exposition
CountryUnited States
CityDenver, CO
Period8/28/119/1/11

Fingerprint

Oxides
Density functional theory
Zeolites
Metals
Surface defects
Catalysts
Catalyst supports
Chemical elements
Transition metals
Degradation
Molecules
Direction compound

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Deskins, N. A., Chen, J., Rousseau, R., Du, Y., Lyubinetsky, I., Zehr, R., & Dupuis, M. (2011). Density functional theory modeling of metal oxide catalysts. In ACS National Meeting Book of Abstracts

Density functional theory modeling of metal oxide catalysts. / Deskins, N. A.; Chen, Junbo; Rousseau, Roger; Du, Yingge; Lyubinetsky, Igor; Zehr, Rob; Dupuis, Michel.

ACS National Meeting Book of Abstracts. 2011.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Deskins, NA, Chen, J, Rousseau, R, Du, Y, Lyubinetsky, I, Zehr, R & Dupuis, M 2011, Density functional theory modeling of metal oxide catalysts. in ACS National Meeting Book of Abstracts. 242nd ACS National Meeting and Exposition, Denver, CO, United States, 8/28/11.
Deskins NA, Chen J, Rousseau R, Du Y, Lyubinetsky I, Zehr R et al. Density functional theory modeling of metal oxide catalysts. In ACS National Meeting Book of Abstracts. 2011
Deskins, N. A. ; Chen, Junbo ; Rousseau, Roger ; Du, Yingge ; Lyubinetsky, Igor ; Zehr, Rob ; Dupuis, Michel. / Density functional theory modeling of metal oxide catalysts. ACS National Meeting Book of Abstracts. 2011.
@inproceedings{258c4e99bca44ced8b1c783dee38b781,
title = "Density functional theory modeling of metal oxide catalysts",
abstract = "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.",
author = "Deskins, {N. A.} and Junbo Chen and Roger Rousseau and Yingge Du and Igor Lyubinetsky and Rob Zehr and Michel Dupuis",
year = "2011",
language = "English",
booktitle = "ACS National Meeting Book of Abstracts",

}

TY - GEN

T1 - Density functional theory modeling of metal oxide catalysts

AU - Deskins, N. A.

AU - Chen, Junbo

AU - Rousseau, Roger

AU - Du, Yingge

AU - Lyubinetsky, Igor

AU - Zehr, Rob

AU - Dupuis, Michel

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84861029080&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84861029080&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:84861029080

BT - ACS National Meeting Book of Abstracts

ER -