O2-coverage dependent O2 adsorption and Co oxidation on reduced TiO2(110): A first principles study

Devina Pillay; Yun Wang; Gyeong S. Hwang

O₂-coverage dependent O₂ adsorption and Co oxidation on reduced TiO₂(110): A first principles study

Devina Pillay, Yun Wang, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

A novel adsorption model for molecular oxygen on reduced TiO₂ (110) was presented, based on extensive first principles density functional calculations of the structure, bonding, and energetics of adsorbed oxygen species by changing the number of adsorbed O₂ molecules per vacancy. Calculations predicted formation of tetraoxygen anchored at the vacancy site, allowing adsorption of three O₂ molecules per vacancy in saturation coverage. The O₄ complex was substantially more stable than two separately adsorbed O₂ molecules. Thermally-activated O₂ desorption would take place via two channels that require overcoming barriers of 0.41 and 1.25 eV, respectively. A strong O₂ coverage dependence of the activation energy for CO oxidation on TiO₂(110) was discussed. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).

Original language	English
Title of host publication	2007 AIChE Annual Meeting
State	Published - 2007
Event	2007 AIChE Annual Meeting - Salt Lake City, UT, United States Duration: 4 Nov 2007 → 9 Nov 2007

Publication series

Name	2007 AIChE Annual Meeting

Conference

Conference	2007 AIChE Annual Meeting
Country/Territory	United States
City	Salt Lake City, UT
Period	4/11/07 → 9/11/07

Cite this

@inproceedings{995aac7c0690483290e4e22788b530f5,

title = "O2-coverage dependent O2 adsorption and Co oxidation on reduced TiO2(110): A first principles study",

abstract = "A novel adsorption model for molecular oxygen on reduced TiO2 (110) was presented, based on extensive first principles density functional calculations of the structure, bonding, and energetics of adsorbed oxygen species by changing the number of adsorbed O2 molecules per vacancy. Calculations predicted formation of tetraoxygen anchored at the vacancy site, allowing adsorption of three O2 molecules per vacancy in saturation coverage. The O4 complex was substantially more stable than two separately adsorbed O2 molecules. Thermally-activated O2 desorption would take place via two channels that require overcoming barriers of 0.41 and 1.25 eV, respectively. A strong O2 coverage dependence of the activation energy for CO oxidation on TiO2(110) was discussed. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).",

author = "Devina Pillay and Yun Wang and Hwang, {Gyeong S.}",

year = "2007",

language = "English",

isbn = "9780816910229",

series = "2007 AIChE Annual Meeting",

booktitle = "2007 AIChE Annual Meeting",

note = "2007 AIChE Annual Meeting ; Conference date: 04-11-2007 Through 09-11-2007",

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T1 - O2-coverage dependent O2 adsorption and Co oxidation on reduced TiO2(110)

T2 - 2007 AIChE Annual Meeting

AU - Pillay, Devina

AU - Wang, Yun

AU - Hwang, Gyeong S.

PY - 2007

Y1 - 2007

N2 - A novel adsorption model for molecular oxygen on reduced TiO2 (110) was presented, based on extensive first principles density functional calculations of the structure, bonding, and energetics of adsorbed oxygen species by changing the number of adsorbed O2 molecules per vacancy. Calculations predicted formation of tetraoxygen anchored at the vacancy site, allowing adsorption of three O2 molecules per vacancy in saturation coverage. The O4 complex was substantially more stable than two separately adsorbed O2 molecules. Thermally-activated O2 desorption would take place via two channels that require overcoming barriers of 0.41 and 1.25 eV, respectively. A strong O2 coverage dependence of the activation energy for CO oxidation on TiO2(110) was discussed. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).

AB - A novel adsorption model for molecular oxygen on reduced TiO2 (110) was presented, based on extensive first principles density functional calculations of the structure, bonding, and energetics of adsorbed oxygen species by changing the number of adsorbed O2 molecules per vacancy. Calculations predicted formation of tetraoxygen anchored at the vacancy site, allowing adsorption of three O2 molecules per vacancy in saturation coverage. The O4 complex was substantially more stable than two separately adsorbed O2 molecules. Thermally-activated O2 desorption would take place via two channels that require overcoming barriers of 0.41 and 1.25 eV, respectively. A strong O2 coverage dependence of the activation energy for CO oxidation on TiO2(110) was discussed. This is an abstract of a paper presented at the AIChE Annual Meeting (Salt Lake, UT 11/4-9/2007).

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M3 - Conference contribution

AN - SCOPUS:58049118277

SN - 9780816910229

T3 - 2007 AIChE Annual Meeting

BT - 2007 AIChE Annual Meeting

Y2 - 4 November 2007 through 9 November 2007

ER -