Ab Initio Study of SOF2 and SO2F2 Adsorption on Co-MoS2

Yingang Gui; Yao Wang; Shukai Duan; Chao Tang; Qu Zhou; Lingna Xu; Xiaoxing Zhang

doi:10.1021/acsomega.8b02727

Ab Initio Study of SOF₂ and SO₂F₂ Adsorption on Co-MoS₂

ACS Omega. 2019 Feb 1;4(2):2517-2522. doi: 10.1021/acsomega.8b02727. eCollection 2019 Feb 28.

Authors

Yingang Gui¹, Yao Wang¹, Shukai Duan¹, Chao Tang¹, Qu Zhou¹, Lingna Xu¹, Xiaoxing Zhang²

Affiliations

¹ College of Engineering and Technology and College of Electronic and Information Engineering, Southwest University, Chongqing 400715, China.
² School of Electrical Engineering, Wuhan University, Wuhan 430072, China.

Abstract

The detection of partial discharge by analyzing the decomposition components of SF₆ gas in gas-insulated switchgears plays an important role in the diagnosis and assessment of the operational state of power equipment. Recently, the application of transition metal-modified MoS₂ monolayer dioxide in gas detection has received wide attention. In this paper, first-principle density functional theory calculations were adopted to study the gas-sensitive response of Co-MoS₂ monolayer to SOF₂ and SO₂F₂. It is found that the conductivity of the Co-MoS₂ monolayer has been effectively enhanced after Co atom doping on the MoS₂ monolayer. After gas adsorption, electrons transfer from the Co-MoS₂ monolayer to the gas molecules, resulting in significant reduction of conductivity of the adsorption system. The calculation results reveal that the Co-MoS₂ monolayer is sensitive and selective to SOF₂ and SO₂F₂ gases. This study provides the theoretical possibility of using Co-MoS₂ as a gas sensor for SOF₂ and SO₂F₂ gas detection.