Mono- and Bi-Molecular Adsorption of SF6 Decomposition Products on Pt Doped Graphene: A First-Principles Investigation

被引：5
|
作者：
Wu, Yongqian [1 ]
Song, Shaojian [1 ]
Chen, Dachang [2 ]
Zhang, Xiaoxing [2 ,3 ]
机构：
[1] Guangxi Univ, Sch Elect Engn, Nanning 530004, Peoples R China
[2] Wuhan Univ, Sch Elect Engn, Wuhan 400044, Hubei, Peoples R China
[3] Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China
来源：
APPLIED SCIENCES-BASEL | 2018年 / 8卷 / 10期
基金：
中国国家自然科学基金;
关键词：
SF6 decomposition components; Pt modified graphene; gas adsorption; density functional theory; PARTIAL DISCHARGE RECOGNITION; SURFACE; OXIDE;
D O I：
10.3390/app8102010
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Based on the first-principles of density functional theory, the SF6 decomposition products including single molecule (SO2F2, SOF2, SO2), double homogenous molecules (2SO(2)F(2), 2SOF(2), 2SO(2)) and double hetero molecules (SO2 and SOF2, SO2 and SO2F2, SOF2 and SO2F2) adsorbed on Pt doped graphene were discussed. The adsorption parameters, electron transfer, electronic properties and energy gap was investigated. The adsorption of SO2, SOF2 and SO2F2 on the surface of Pt-doped graphene was a strong chemisorption process. The intensity of chemical interactions between the molecule and the Pt-graphene for the above three molecules was SO2F2 > SOF2 > SO2. The change of energy gap was also studied and according to the value of energy gap, the conductivity of Pt-graphene before and after adsorbing different gas molecules can be evaluated.
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页数：13
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