First principles study of CO oxidation on TiO 2(110): The role of surface oxygen vacancies

Xueyuan Wu; Annabella Selloni; Saroj K. Nayak

doi:10.1063/1.1636725

First principles study of CO oxidation on TiO ₂(110): The role of surface oxygen vacancies

Xueyuan Wu, Annabella Selloni, Saroj K. Nayak

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Abstract

The use of periodic density functional theory to study the reactivities of stoichiometric and partially reduced TiO ₂ was discussed. The oxidation of CO by molecularly adsorbed oxygen was found to have an activation energy of about 0.4 eV. The resulting adatoms were found to oxidize incoming gas-phase CO molecules, in case of dissociation of adsorbed oxygen. The resulting surface was found to be defect free and no catalytic cycle was established, in cases when CO was oxidized to form CO ₂.

Original language	English (US)
Pages (from-to)	4512-4516
Number of pages	5
Journal	Journal of Chemical Physics
Volume	120
Issue number	9
DOIs	https://doi.org/10.1063/1.1636725
State	Published - Mar 1 2004

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1636725

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abstract = "The use of periodic density functional theory to study the reactivities of stoichiometric and partially reduced TiO 2 was discussed. The oxidation of CO by molecularly adsorbed oxygen was found to have an activation energy of about 0.4 eV. The resulting adatoms were found to oxidize incoming gas-phase CO molecules, in case of dissociation of adsorbed oxygen. The resulting surface was found to be defect free and no catalytic cycle was established, in cases when CO was oxidized to form CO 2.",

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AB - The use of periodic density functional theory to study the reactivities of stoichiometric and partially reduced TiO 2 was discussed. The oxidation of CO by molecularly adsorbed oxygen was found to have an activation energy of about 0.4 eV. The resulting adatoms were found to oxidize incoming gas-phase CO molecules, in case of dissociation of adsorbed oxygen. The resulting surface was found to be defect free and no catalytic cycle was established, in cases when CO was oxidized to form CO 2.

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First principles study of CO oxidation on TiO ₂(110): The role of surface oxygen vacancies

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