Adsorption of NH 3, HCHO and C6H6 onto Y-modified MoS2 monolayer : A DFT study

Abstract

The detection of indoor hazardous gases poses significant complexity and challenges. Based on first-principles theoretical calculations, Y-adsorbed MoS${}_2$ (Y-MoS${}_2$) monolayer is selected to investigate its adsorption, magnetism and sensitivity to NH${}_3$, HCHO and C${}_6$H${}_6$ gas molecules. The presence of Y atom profoundly alters the electronic and magnetic properties of MoS${}_2$ while enhancing its gas adsorption capability. The adsorption capacity of Y-MoS${}_2$ monolayer for these indoor hazardous gases follows the order: HCHO $>$ C${}_6$H${}_6$ $>$ NH${}_3$. Notably, at temperatures around 500 K, the Y-MoS${}_2$ monolayer exhibits potential as a sensor material for NH${}_3$ based on an analysis of recovery performance in the adsorption system. Although the Y-MoS${}_2$ monolayer is not suitable for gas sensing applications with regards to HCHO and C${}_6$H${}_6$, it can be effectively employed as a gas cleansing substance. These findings provide valuable insights into detecting indoor hazardous gases and contribute to our understanding of the gas sensing mechanisms exhibited by MoS${}_2$ materials.