Density functional theory studies of Ti3C2TxMXene nanosheets decorated with Au for sensing SF6/N2nitrogen-containing decomposition gases

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

doi:10.1088/1361-6528/acf671

Density functional theory studies of Ti₃C₂T_xMXene nanosheets decorated with Au for sensing SF₆/N₂nitrogen-containing decomposition gases

Nanotechnology. 2023 Nov 3;35(3). doi: 10.1088/1361-6528/acf671.

Authors

Fuping Zeng^{1

2}, Hao Qiu¹, Xiaoxuan Feng³, Xinnuo Guo¹, Kexin Zhu¹, Qiang Yao⁴, Ju Tang^{1

2

5}

Affiliations

¹ School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, People's Republic of China.
² Hubei Key Laboratory of Power Equipment & System Security for Integrated Energy Resources, Wuhan, 430072, People's Republic of China.
³ State Grid Chengdu Electric Power Supply Company, Chengdu 610041, Sichuan Province, People's Republic of China.
⁴ State Grid Chongqing Electric Power Research Institute, Chongqing 401123, People's Republic of China.
⁵ State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, People's Republic of China.

PMID: 37666245
DOI: 10.1088/1361-6528/acf671

Abstract

SF₆/N₂mixture is an alternative gas of SF₆, which is already used in electrical equipment. When a malfunction occurs , SF₆/N₂will decompose and further react with trace water and oxygen to produce nitrogen-containing gases such as NO, NO₂, N₂O and NF₃. 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 Ti₃C₂T_xdoped with Au atom was selected as sensing material. The result shows that Au/Ti₃C₂T_xhas larger adsorption energy when NO and NO₂adsorbed on the surface, the stable structures were conformed more easily with NO and NO₂compared with N₂O and NF₃. The density of states analysis and the frontier molecule orbital analysis reveal more change of the system before and after NO and NO₂adsorption, suggesting the material showed good sensitivity performance to NO and NO₂. Thus, Au/Ti₃C₂T_xis considered to have the potential for sensing NO and NO₂.

Keywords: Au nanoparticles; DFT; SF6/N2 decomposition components; Ti3C2T x.