Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study

Dachang Chen; Xiaoxing Zhang; Ju Tang; Zhaolun Cui; Hao Cui

doi:10.1016/j.jhazmat.2018.10.006

Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF₆ decompositions based on first-principle study

J Hazard Mater. 2019 Feb 5:363:346-357. doi: 10.1016/j.jhazmat.2018.10.006. Epub 2018 Oct 6.

Authors

Dachang Chen¹, Xiaoxing Zhang², Ju Tang¹, Zhaolun Cui¹, Hao Cui³

Affiliations

¹ School of Electrical Engineering, Wuhan University, Wuhan 430072, China.
² School of Electrical Engineering, Wuhan University, Wuhan 430072, China; State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China. Electronic address: xiaoxing.zhang@outlook.com.
³ State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China.

PMID: 30321839
DOI: 10.1016/j.jhazmat.2018.10.006

Abstract

We carried out the first-principle study of four types of SF₆ decompositions adsorbed on pristine and Cu atom decorated hexagonal InN monolayer. The adsorption structures, adsorption energy, electron transfer, band structure, density of states and desorption properties were discussed to evaluate the possible application of InN monolayer in field of adsorbent and gas sensor. The results revealed that the pristine InN monolayer has the largest adsorption energy to SO₂ with evident chemical interactions. The introduction of Cu adatom on InN monolayer significantly enhanced the chemical interactions between the InN monolayer and the SO₂, SOF₂, SO₂F₂ gas molecule but declined the adsorption energy of HF. We also investigated the electronic properties of all adsorption configurations and estimated the desorption time of every gas molecule from pristine and Cu decorated InN monolayer to evaluate the potential application in noxious gas detecting and scavenging in gas insulated switch-gear (GIS).

Keywords: Cu atom; First-principle study; Gas detecting and scavenging; InN monolayer; SF(6) decompositions.