Theoretical perspective on CO oxidation over small cobalt oxide clusters

被引：10

作者：

Molavi, R. ^{[1
]}

Safaiee, R. ^{[2
]}

Sheikhi, M. H. ^{[1
]}

Hassani, N. ^{[3
]}

机构：

[1] Shiraz Univ, Sch Elect & Comp Engn, Dept Engn, Shiraz, Iran

[2] Shiraz Univ, Fac Adv Technol, Shiraz, Iran

[3] Shahid Rajee Univ, Dept Phys, Tehran, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 767卷

关键词：

Oxidized cobalt oxide; CO oxidation; ER mechanism; Potential energy surface; LOW-TEMPERATURE OXIDATION; CATALYTIC-OXIDATION; DOPED GRAPHENE; ELEY-RIDEAL; CO3O4; SINGLE; METAL; EFFICIENT; OXYGEN; DFT;

D O I：

10.1016/j.cplett.2021.138361

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, CO oxidation on oxidized cobalt oxide clusters, i.e., (CoO)(n) -O-2(n = 2, 3, 4) and (Co3O4)n -O-2(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.

引用

页数：6

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