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

Devina Pillay, Yun Wang, Gyeong S. Hwang

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


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 languageEnglish
Title of host publication2007 AIChE Annual Meeting
StatePublished - 2007
Event2007 AIChE Annual Meeting - Salt Lake City, UT, United States
Duration: 4 Nov 20079 Nov 2007

Publication series

Name2007 AIChE Annual Meeting


Conference2007 AIChE Annual Meeting
Country/TerritoryUnited States
CitySalt Lake City, UT


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