首页|A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene
A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NSTL
Elsevier
? 2022 Elsevier B.V.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.
AdsorptionDFTGrapheneMetal oxide
Xu P.、Gui Y.、Chen X.
展开 >
College of Engineering and Technology Southwest University
College of Optoelectronic Engineering and Key Laboratory of Optoelectronic Technology & Systems Education Ministry of China Chongqing University
NSTL
Elsevier
