Catalytic oxidation mechanisms of carbon monoxide over single and double vacancy Cr-embedded graphene

被引：17
作者：
Dai, Guoliang [1 ]
Chen, Lei [1 ]
Zhao, Xin [1 ]
机构：
[1] Suzhou Univ Sci & Technol, Sch Chem Biol & Mat Engn, Jiangsu Key Lab Environm Funct Mat, Suzhou 215009, Peoples R China
来源：
JOURNAL OF MATERIALS SCIENCE | 2019年 / 54卷 / 02期
关键词：
DENSITY-FUNCTIONAL THEORY; CO OXIDATION; ACTIVE CATALYST; DOPED GRAPHENE; EFFICIENT; CHROMIUM; SURFACES; DFT; ADSORPTION; QUEST;
D O I：
10.1007/s10853-018-2896-x
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The detailed catalytic oxidation mechanisms of CO over Cr-embedded graphene have been investigated by means of M06-2X density functional. Both models with chromium atom embedded in single and double vacancy (Cr-SV and Cr-DV) in a graphene sheet were considered. It is found that the CO oxidation on Cr-SV-graphene prefers to Langmuir-Hinshelwood (LH) mechanism, while the Cr-DV-graphene shows good catalytic activity toward the CO oxidation via the Eley-Rideal (ER) mechanism. The present results imply that the low-cost Cr-embedded graphene is a prospective catalyst for CO oxidation at room temperature.
引用
收藏
页码：1395 / 1408
页数：14
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