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Density functional theory studies of Ti~3~C~2~T~x~ MXene nanosheets decorated with Au for sensing SF~6~/N~2~ nitrogen-containing decomposition gases by Fuping Zeng; Hao Qiu; Xiaoxuan Feng; Xinnuo Guo; Kexin Zhu; Qiang Yao; Ju Tang is a Materials Science article available to read on EtoBox.

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## Abstract SF~6~/N~2~ mixture is an alternative gas of SF~6~, which is already used in electrical equipment. When a malfunction occurs , SF~6~/N~2~ will decompose and further react with trace water and oxygen to produce nitrogen-containing gases such as NO, NO~2~, N~2~O and NF~3~. It is necessary to monitor these gases to ensure the safe operation of the equipment. This paper is based on density functional theory (DFT), the nanomaterial Ti~3~C~2~T~__x__~ doped with Au atom was selected as sensing material. The result shows that Au/Ti~3~C~2~T__~x~__ has larger adsorption energy when NO and NO~2~ adsorbed on the surface, the stable structures were conformed more easily with NO and NO~2~ compared with N~2~O and NF~3~. The density of states analysis and the frontier molecule orbital analysis reveal more change of the system before and after NO and NO~2~ adsorption, suggesting the material showed good sensitivity performance to NO and NO~2~. Thus, Au/Ti~3~C~2~T~__x__~ is considered to have the potential for sensing NO and NO~2~.

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Author

Fuping Zeng; Hao Qiu; Xiaoxuan Feng; Xinnuo Guo; Kexin Zhu; Qiang Yao; Ju Tang

Publisher

IOP Publishing

Published

2023

Field

Materials Science (Physical Sciences)