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

被引：0
|
作者：
Guoliang Dai
Lei Chen
Xin Zhao
机构：
[1] Suzhou University of Science and Technology,Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry, Biology and Material Engineering
来源：
Journal of Materials Science | 2019年 / 54卷
关键词：
Double Vacancy (DV); Chromium Atoms; Eley Rideal (ER); Calculated Adsorption Energies; Graphene Substrate;
D O I：
暂无
中图分类号：
学科分类号：
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.
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页码：1395 / 1408
页数：13
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