Adsorption of sulfur-containing contaminant gases by pristine, Cr and Mo doped NbS2monolayers based on density functional theory

Dandan Wu; Aling Ma; Zhiyi Liu; Zhenzhen Wang; Fang Xu; Guohong Fan; Hong Xu

doi:10.1088/1361-6528/acfb13

Adsorption of sulfur-containing contaminant gases by pristine, Cr and Mo doped NbS₂monolayers based on density functional theory

Nanotechnology. 2023 Oct 6;34(50). doi: 10.1088/1361-6528/acfb13.

Authors

Dandan Wu¹, Aling Ma¹, Zhiyi Liu¹, Zhenzhen Wang¹, Fang Xu¹, Guohong Fan¹, Hong Xu¹

Affiliation

¹ School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, People's Republic of China.

PMID: 37725960
DOI: 10.1088/1361-6528/acfb13

Abstract

The adsorption and sensor performance of hazardous gases containing sulfur (SO₂, H₂S and SO₃) on pristine, Cr and Mo doped NbS₂monolayers (Cr-NbS₂and Mo-NbS₂) were investigated in detail based on density functional theory. The comparative analysis of the parameters such as density of states, adsorption energy, charge transfer, recovery time and work function of the systems showed that the pristine NbS₂monolayer have poor sensor performance for sulfur-containing hazardous gases due to weak adsorption capacity, insignificant charge transfer and insignificant changes in electronic properties after gas adsorption on the surface. After doping with Cr atoms, the adsorption performance of Cr-NbS₂was significantly improved, and it can be used as a sensor for SO₂and H₂S gases and as an adsorbent for SO₃gas. The adsorption performance of Mo-NbS₂is also significantly improved by doping with Mo atoms, and it can be used as a sensor for H₂S gas and as an adsorbent for SO₂and SO₃gas. Therefore, Cr-NbS₂and Mo-NbS₂are revealed to be sensing or elimination materials for the harmful gases containing sulfur (SO₂, H₂S and SO₃) in the atmosphere.

Keywords: NbS2; adsorbent; adsorption; density functional theory; gas sensor; metal doping.