期刊
DIAMOND AND RELATED MATERIALS
卷 126, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2022.109103
关键词
Graphene; Adsorption; Metal oxide; DFT
类别
资金
- National Natural Science Foundation of China [51907165]
- Chongqing higher education teaching reform research project [213065]
- Southwest University Students Innovation and Entrepreneurship Training Project [S202110635245]
In this study, the adsorption properties of SO2, SOF2, and SO2F2 gases on ZnO/CuO doped graphene were investigated using DFT. The results showed that the electrical conductivity of doped graphene was significantly improved, and both ZnO-graphene and CuO-graphene exhibited strong adsorption capacity for the three gases.
The SF6 decomposition products bring serious threats to the stable operation of the power systems. In this study, the adsorption properties of SO2, SOF2, and SO2F2 gases on single-molecular metal oxide (ZnO/CuO) doped graphene were investigated by density functional theory (DFT). The optimal sites of two metal oxides individually doping on graphene have been calculated, and their electrical conductivity has achieved considerable improvement compared to pristine graphene. Both ZnO-graphene and CuO-graphene have great adsorption energies for the three gases. In addition, the adsorption structures, charge transfer, band structure, density of states, and charge deformation density are analyzed to explore the feasibility of metal oxide doped graphene. For gases adsorption on ZnO-graphene the adsorption capacity is: SOF2 > SO2 > SO2F2, and for CuO-graphene the adsorption capacity is: SO2F2 > SOF2 > SO2.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据