The Reactions of Carbon Monoxide Catalytic Oxidation on Ti and Zr-embedded Graphene, a DFT Study

被引：1

作者：

Xie, Fengming ^{[1
]}

Jiang, Jiawei ^{[1
]}

Tang, Jiyu ^{[1
]}

Lu, Jia ^{[1
]}

Dai, Guoliang ^{[1
]}

Chen, Gangling ^{[2
]}

机构：

[1] Suzhou Univ Sci & Technol, Sch Chem Biol & Mat Engn, Jiangsu Key Lab Environm Funct Mat, Suzhou 215009, Peoples R China

[2] Chuzhou Univ, Sch Mat Sci & Chem Engn, Chuzhou 239000, Peoples R China

来源：

MATERIALS SCIENCE-MEDZIAGOTYRA | 2019年 / 25卷 / 02期

关键词：

DFT; NBO; titanium; zirconium; graphene; CO OXIDATION; DOPED GRAPHENE; EFFICIENT; ADSORPTION; SURFACES;

D O I：

10.5755/j01.ms.25.2.19437

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional theory (DFT) calculations have been performed to explore the mechanistic aspects of the catalytic oxidation of CO over Ti and Zr-embedded graphene. The present results show that the title reactions start with the activation of an oxygen molecule as: O-2 -> O-2act. The CO oxidation over the catalyst surface proceeds through the following elementary steps: (a) O-2act + CO -> CO2 + O-ads; (b) O-ads + CO -> CO2. Both the Ti and Zr-embedded graphene show good catalytic activity toward the CO oxidation via the ER mechanism with a three-step route. The present results may be helpful in understanding the mechanism of CO oxidation over metal-decorated graphene and further experimental design of low-cost catalyst in CO emission.

引用

页码：129 / 134

页数：6

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