Theoretical perspective on CO oxidation over small cobalt oxide clusters

[Display omitted] •Caron monoxide oxidation on small cobalt oxide clusters is investigated via E-R mechanism.•Cobalt oxide clusters could effectively oxidize CO to form CO2.•The reaction energy barriers are in the range of 0.19–0.28 eV. In this work, CO oxidation on oxidized cobalt oxide clusters, i...

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Bibliographic Details
Published in:Chemical physics letters 2021-03, Vol.767, p.138361, Article 138361
Main Authors: Molavi, R., Safaiee, R., Sheikhi, M.H., Hassani, N.
Format: Article
Language:English
Subjects:
CO oxidation
ER mechanism
Oxidized cobalt oxide
Potential energy surface
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Summary:[Display omitted] •Caron monoxide oxidation on small cobalt oxide clusters is investigated via E-R mechanism.•Cobalt oxide clusters could effectively oxidize CO to form CO2.•The reaction energy barriers are in the range of 0.19–0.28 eV. In this work, CO oxidation on oxidized cobalt oxide clusters, i.e., CoOn-O2(n=2,3,4) and (Co3O4)n-O2(n=1,2) are studied using density functional theory calculations. CO oxidation is investigated via an Eley-Rideal (ER) mechanism in which the CO molecule reacts with the pre-chemisorbed oxygen molecule on cobalt oxide clusters. The potential energy surfaces of reactions are investigated. It is observed that CO could be directly oxidized by chemisorbed oxygen on cobalt oxide clusters to form CO2. The reaction barriers are in the range of 0.19–0.28 eV, demonstrating the ability of these clusters to oxidize CO at low temperature.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2021.138361