First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al(60)N(60) Nanoclusters

In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO(2), NO, CO(2), CO and SO(2) gas molecules by pure and heteroatom (Ti, Si, Mn) modified Al(60)N(60) nanoclusters. It is found that the pure Al(60)N(60) cluster is not sensitive to CO. When NO(2), NO, CO(2), CO and SO(2) are adsorbed on Al(60)N(60) cluster’stop.b, edge.a(p), edge.a(h), edge.a(p) andedge.a(h) sites respectively, the obtained configuration is the most stable for each gas. Ti, Si and Mn atoms prefer to stay on the top sites of Al(60)N(60) cluster when these heteroatoms are used to modify the pure clusters. The adsorption characteristics of above hazardous gas molecules on these hetero-atom modified nanoclusters are also revealed. It is found that when Ti-Al(60)N(60) cluster adsorbs CO and SO(2), the energy gap decreases sharply and the change rate of gap is 62% and 50%, respectively. The Ti-modified Al(60)N(60) improves the adsorption sensitivity of the cluster to CO and SO(2). This theoretical work is proposed to predict and understand the basic adsorption characteristics of AlN-based nanoclusters for hazardous gases, which will help and guide researchers to design better nanomaterials for gas adsorption or detection.