Different doping of penta-graphene as adsorbent and gas sensing material for scavenging and detecting SF6 decomposed species

被引:31
作者
Chen, Dachang [1 ]
Zhang, Xiaoxing [1 ,2 ]
Tang, Ju [1 ]
Cui, Hao [2 ]
Chen, Zhenwei [1 ]
Li, Yi [1 ]
机构
[1] Wuhan Univ, Sch Elect Engn & Automat, Wuhan 430072, Hubei, Peoples R China
[2] Chongqing Univ, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China
基金
中国国家自然科学基金;
关键词
Penta-graphene; B/N doping; SF6 decomposed products; Adsorption; Gas sensing; PROMISING CANDIDATE; SURFACE INTERACTION; H2S; PRISTINE; ADSORPTION; NANOTUBES; DEFECTS; SENSORS; ATOM;
D O I
10.1016/j.susmat.2019.e00100
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
The first-principle study using density functional theory (DFT) was adopted to investigate the adsorption of five types of SF6 decomposed products (SO2, SOF2, SO2F2, H2S and HF) over the pristine and B/N doped pentagraphene (PG). The adsorption structures with adsorption energy, electron transfer, band structure, density of states (DOS) were detailed discussed. The sensing properties were also estimated based on the band structure, electron transfer and adsorption energy. The results show that the pristine PG shows small adsorption energy to every molecule of SF6 decomposed products but after doping of B or N atom, the adsorption energy and electron transfer experience different degrees of improvement for different adsorption. The conduction of pristine PG may decrease after adsorbing SO2 or H2S but the detection limitmay be high. However, B-PG shows strong chemical interactions with SO2, HF and SO2F2 and can be promising adsorbent for these species at room temperature while can be used as gas sensing materials for SO2F2 and H2S at higher temperature. The N-PG only have strong chemical interactions to H2S and is a promising adsorbent and gas sensingmaterials for it. The conduction change of doped PG as sensing material can be estimated based on the electron transfer. The introduction of Si substrate will not obviously change the general trend of adsorption energy and electron transfer comparing to the adsorption not considering the substrate. The study can promote new sensingmaterials development for detecting and scavenging impurities in SF6 based electrical equipment to ensure the stability and sustainability of the whole power system which is important for people's lives. (C) 2019 Elsevier B.V. All rights reserved.
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页数:16
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共 43 条
[1]   A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].
BECKE, AD ;
EDGECOMBE, KE .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403
[2]   Band gap engineering in penta-graphene by substitutional doping: first-principles calculations [J].
Berdiyorov, G. R. ;
Dixit, G. ;
Madjet, M. E. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2016, 28 (47)
[3]   Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study [J].
Chen, Dachang ;
Zhang, Xiaoxing ;
Tang, Ju ;
Cui, Zhaolun ;
Cui, Hao .
JOURNAL OF HAZARDOUS MATERIALS, 2019, 363 :346-357
[4]   Sulfur Dioxide and Nitrogen Dioxide Gas Sensor Based on Arsenene: A First-Principle Study [J].
Chen, Xian-Ping ;
Wang, Li-Ming ;
Sun, Xiang ;
Meng, Rui-Sheng ;
Xiao, Jing ;
Ye, Huai-Yu ;
Zhang, Guo-Qi .
IEEE ELECTRON DEVICE LETTERS, 2017, 38 (05) :661-664
[5]   Highly selective detection of sulfur hexafluoride decomposition components H2S and SOF2 employing sensors based on tin oxide modified reduced graphene oxide [J].
Chu, Jifeng ;
Wang, Xiaohua ;
Wang, Dawei ;
Yang, Aijun ;
Lv, Pinlei ;
Wu, Yi ;
Rong, Mingzhe ;
Gao, Lei .
CARBON, 2018, 135 :95-103
[6]   AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517
[7]   From molecules to solids with the DMol3 approach [J].
Delley, B .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764
[8]   Hydrogen adsorption on pristine, defected, and 3d-block transition metal-doped penta-graphene [J].
Enriquez, John Isaac G. ;
Villagracia, Al Rey C. .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 41 (28) :12157-12166
[9]   Theoretical study of the neutral decomposition of SF6 in the presence of H2O and O2 in discharges in power equipment [J].
Fu, Yuwei ;
Yang, Aijun ;
Wang, Xiaohua ;
Murphy, Anthony B. ;
Li, Xi ;
Liu, Dingxin ;
Wu, Yi ;
Rong, Mingzhe .
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2016, 49 (38)
[10]   BONDED-ATOM FRAGMENTS FOR DESCRIBING MOLECULAR CHARGE-DENSITIES [J].
HIRSHFELD, FL .
THEORETICA CHIMICA ACTA, 1977, 44 (02) :129-138