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Theoretical Study of 3d VIII Atom-Decorated γ-Graphyne for Adsorbing and Detecting Heptafluoroisobutyronitrile

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成果类型:
期刊论文
作者:
Zheng, Ziang;Zhao, Renchu;Chen, Dachang;Miao, Qing;Liu, Ke;...
通讯作者:
Chen, DC
作者机构:
[Miao, Qing; Chen, Dachang; Zhao, Renchu; Liu, Ke; Zheng, Ziang] Wuhan Polytech Univ, Sch Elect & Elect Engn, Wuhan 430023, Peoples R China.
[Xiao, Beibei] Jiangsu Univ Sci & Technol, Sch Energy & Power Engn, Zhenjiang 212003, Peoples R China.
通讯机构:
[Chen, DC ] W
Wuhan Polytech Univ, Sch Elect & Elect Engn, Wuhan 430023, Peoples R China.
语种:
英文
关键词:
density functional theory;C4F7N;3d VIII atom;& gamma;-graphyne;gas sensor
期刊:
Chemosensors
ISSN:
2227-9040
年:
2023
卷:
11
期:
7
页码:
411-
基金类别:
Investigation and writing—original draft, Z.Z.; investigation, visualization, and writing—original draft, R.Z.; conceptualization, methodology, and funding acquisition, D.C.; formal analysis and data curation, Q.M.; investigation, data curation, and formal analysis, K.L.; software and resources, B.X. All authors have read and agreed to the published version of the manuscript. This research was funded by the Natural Science Foundation of Hubei Province, grant number 2022CFB941, the Research and Innovation Initiatives of WHPU, grant number 2022Y25, the Research Funding of WHPU, grant number 2022RZ009, and the 2022 Special Subsidy Funding of WHPU, grant number 03220153.
机构署名:
本校为第一且通讯机构
院系归属:
电气与电子工程学院
摘要:
Recently, Heptafluoroisobutyronitrile (C4F7N) has received widespread attention in replacing one of the most greenhouse-insulating gas, SF6. However, gas leakage is incredibly harmful to the health of operational personnel and the security of industry production, and developing C4F7N detection technology is of great necessity. In this work, the adsorption properties, as well as the sensing performance of C4F7N on 3d VIII atom-decorated γ-graphyne (γ-GY), were theoretically discussed. The adsorption structures, adsorption energies, electron tr...

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