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Updated: Jul 27, 2026

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
Published on: May 15, 2015
Adsorption of sulfur-containing contaminant gases by pristine, Cr and Mo doped NbS2monolayers based on density
Dandan Wu1, Aling Ma1, Zhiyi Liu1
1School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, People's Republic of China.
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.
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