Adsorption of CO, NO, and SO2 gases on pristine and single Ni3 cluster doped arsenene monolayer for its potential application as sensor or adsorbent by density functional theory study

Abstract

In this study, the adsorption and sensor properties of three atmospheric hazardous gases (CO, NO, and SO2) on pristine and Ni3 cluster doped arsenene monolayer (Ni3-AS) were explored in detailed based on density functional theory study. The possible applications of arsenene and Ni3-AS as sensor or adsorbent for atmospheric hazardous gases are revealed. The results show that the pristine arsenene monolayer exhibits superior sensor properties for SO2 gas. The adsorption performance of arsenene monolayer for these gases was significantly improved by the introduction of Ni3 clusters doping on the surface. Therefore, arsenene and Ni3-AS is expected to be a candidate material for the elimination of these hazardous gases. This study reveals that single cluster doping of Ni3 can produce more enhanced adsorption performance than single atom doping which provides theoretical guidance for further research on transition metal cluster-doped arsenene as gas sensor and adsorbent.