Dai Guoliang, Chen Lei, Zhao Xin
Jiangsu Key Laboratory for Environment Functional Materials, School of Chemistry Biology and Material Engineering, Suzhou University of Science and Technology, Suzhou 215009, China.
Materials (Basel). 2018 Sep 28;11(10):1848. doi: 10.3390/ma11101848.
The oxidation mechanism of CO on W-embedded graphene was investigated by M06-2X density functional theory. Two models of tungsten atom embedded in single and double vacancy (W-SV and W-DV) graphene sheets were considered. It was found that over W-SV-graphene and W-DV-graphene, the oxidation of CO prefers to Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanism, respectively. The two surfaces exhibit different catalytic activity during different reaction stages. The present results imply that W-embedded graphene is a promising catalyst for CO oxidation, which provides a useful reference for the design of a high-efficiency catalyst in detecting and removing of toxic gases.
采用M06 - 2X密度泛函理论研究了CO在嵌入W的石墨烯上的氧化机理。考虑了钨原子嵌入单空位和双空位（W - SV和W - DV）石墨烯片的两种模型。结果发现，在W - SV - 石墨烯和W - DV - 石墨烯上，CO的氧化分别更倾向于朗缪尔 - 欣谢尔伍德（LH）机理和埃里 - 里德（ER）机理。在不同反应阶段，这两种表面表现出不同的催化活性。目前的结果表明，嵌入W的石墨烯是一种有前景的CO氧化催化剂，为设计用于检测和去除有毒气体的高效催化剂提供了有用的参考。
