FIRST-PRINCIPLES CALCULATIONS OF C2H4 GAS ADSORPTION IN TRANSFORMER OIL BY PD-DOPED GRAPHDIYNE

被引：0
|
作者：
Lin, Haidan [1 ]
Zhang, Zilong [2 ]
Yang, Daiyong [3 ]
Li, Shouxue [4 ]
Zhang, Haifeng [5 ]
机构：
[1] State Grid Jilin Elect Power Co Ltd, Elect Power Res Inst, Changchun 130012, Peoples R China
[2] Northeast Elect Power Univ, Sch Chem Engn, Jilin 132012, Peoples R China
[3] Jilin Elect Power Res Inst Co Ltd, Changchun 130012, Peoples R China
[4] State Grid Jilin Elect Power Co Ltd, Elect Power Res Inst, Changchun 130012, Peoples R China
[5] Northeast Elect Power Univ, Sch Chem Engn, Jilin 132012, Peoples R China
来源：
UNIVERSITY POLITEHNICA OF BUCHAREST SCIENTIFIC BULLETIN SERIES B-CHEMISTRY AND MATERIALS SCIENCE | 2023年 / 85卷 / 04期
关键词：
graphitic; acetylene; DFT; doped; dissolved gas; ELECTRONIC-STRUCTURE; ATOM; GRAPHYNE; GRAPHENE; DFT;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Based on the first-principles density-functional theory (DFT), the electronic structure evolution of Pd clusters doped with different numbers of Pd atoms on the surface of palladium-doped graphene-like carbon (GDY) and its effect on the adsorption behaviour of ethylene (C2H4) molecules were investigated. The results show that GDY, as a two-dimensional carbon substrate, has good stability to Pd single atoms and cluster active sites, and the Pd4/GDY configuration containing four Pd atoms has the strongest adsorption capacity for C2H4. This study lays an insistent foundation for the online monitoring of C2H4 and other dissolved gases in transformer oil.
引用
收藏
页码：69 / 82
页数：14
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