Issue 3, 2011

The role of low-coordinate oxygen on Co3O4(110) in catalyticCO oxidation

Abstract

A complete catalytic cycle for carbon monoxide (CO) oxidation to carbon dioxide (CO2) by molecular oxygen on the Co3O4(110) surface was obtained by density functional theory plus the on-site Coulomb repulsion (DFT + U). Previously observed high activity of Co3O4 to catalytically oxidize CO at very low temperatures is explained by a unique twofold-coordinate oxygen site on Co3O4(110). The CO molecule extracts this oxygen with a computed barrier of 27 kJ/mol. The extraction leads to CO2 formation and an oxygen vacancy on Co3O4(110). Then, the O2 molecule dissociates without a barrier between two neighboring oxygen vacancies (which are shown to have high surface mobility), thereby replenishing the twofold-coordinate oxygen sites on the surface and enabling the catalytic cycle. In contrast, extracting the threefold-coordinate oxygen site on Co3O4(110) has a higher barrier. Our work furnishes a molecular-level mechanism of Co3O4's catalytic power, which may help understand previous experimental results and oxidation catalysis by transition metal oxides.

Graphical abstract: The role of low-coordinate oxygen on Co3O4(110) in catalyticCO oxidation

Article information

Article type
Paper
Submitted
09 Jul 2010
Accepted
27 Sep 2010
First published
09 Nov 2010

Phys. Chem. Chem. Phys., 2011,13, 978-984

The role of low-coordinate oxygen on Co3O4(110) in catalyticCO oxidation

D. Jiang and S. Dai, Phys. Chem. Chem. Phys., 2011, 13, 978 DOI: 10.1039/C0CP01138J

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