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Journal of Chemical Physics / Volume 125 / Issue 14 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 125, 144706 (2006); http://dx.doi.org/10.1063/1.2354083 (6 pages)

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

Devina Pillay and Gyeong S. Hwang

Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712-0231

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(Received 30 May 2006; accepted 16 August 2006; published online 11 October 2006)

First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile TiO2(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.

© 2006 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATION METHODS
  3. RESULTS AND DISCUSSION
    1. O2 adsorption
    2. CO adsorption
    3. CO oxidation
  4. SUMMARY

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KEYWORDS and PACS

Keywords

oxidation, titanium compounds, carbon compounds, ab initio calculations, surface chemistry, density functional theory, reaction kinetics, vacancies (crystal)

PACS

  • 82.65.+r

    Surface and interface chemistry; heterogeneous catalysis at surfaces

  • 82.20.Ln

    Semiclassical theory of reactions and/or energy transfer

  • 82.20.Pm

    Rate constants, reaction cross sections, and activation energies

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2354083

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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