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Adsorption CO2on the perfect and oxygen vacancy defect surfaces of anatase TiO2and its photocatalytic mechanism of conversion to CO

Authors
Journal
Applied Surface Science
0169-4332
Publisher
Elsevier
Publication Date
Volume
257
Issue
24
Identifiers
DOI: 10.1016/j.apsusc.2011.06.013
Keywords
  • Carbon Dioxide
  • Carbon Monoxide
  • Physisorption And Chemisorption
  • Perfect Anatase
  • Oxygen Vacancy Defect Surface
  • Photocatalyst
  • Tio2
  • Dft

Abstract

Abstract The adsorption energies for physisorption and the most stable chemisorption of CO 2 on the neutral charge of perfect anatase [TiO 2] (0 0 1) are −9.03 and −24.66 kcal/mol on the spin-unpolarized and −12.98 and −26.19 kcal/mol on the spin-polarized surface. The small activation barriers of 1.67 kcal/mol on the spin-unpolarized surface and of 6.66 kcal/mol on the spin-unpolarized surface were obtained. The adsorption mechanism of CO 2 on the oxygen vacancy defect [TiO 2 + V O] surface of anatase TiO 2 using density functional theory calculations was investigated. The energetically preferred conversion of CO 2 to CO was found either on the spin-unpolarized or spin-polarized surfaces of oxygen vacancy defect surface [TiO 2 + V O] as photocatalyst.

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