O 2-coverage-dependent CO oxidation on reduced TiO 2(110): A first principles study

Devina Pillay; Gyeong S. Hwang

doi:10.1063/1.2354083

O ₂-coverage-dependent CO oxidation on reduced TiO ₂(110): A first principles study

Devina Pillay, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile Ti O2 (110) at varying O2 coverages (θ=1, 2, and 3, where θ is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the most stable configuration. Our results show a significant variation in the oxidation activation energy with O2 coverage.

Original language	English
Article number	144706
Journal	Journal of Chemical Physics
Volume	125
Issue number	14
DOIs	https://doi.org/10.1063/1.2354083
State	Published - 2006

Bibliographical note

Funding Information:
This work was supported by the Welch Foundation (Grant No. F-1535). One of the authors (G.S.H.) also thanks the NSF (CAREER-CTS-0449373 and ECS-0304026) for the partial financial support. All the calculations were performed using supercomputers in Texas Advanced Computing Center at the University of Texas at Austin.

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10.1063/1.2354083

Cite this

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abstract = "First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile Ti O2 (110) at varying O2 coverages (θ=1, 2, and 3, where θ is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the most stable configuration. Our results show a significant variation in the oxidation activation energy with O2 coverage.",

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AB - First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile Ti O2 (110) at varying O2 coverages (θ=1, 2, and 3, where θ is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the most stable configuration. Our results show a significant variation in the oxidation activation energy with O2 coverage.

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