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

Devina Pillay, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

32 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 languageEnglish
Article number144706
JournalJournal of Chemical Physics
Volume125
Issue number14
DOIs
StatePublished - 2006

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