First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al₆₀N₆₀ Nanoclusters

In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO₂, NO, CO₂, CO and SO₂ gas molecules by pure and heteroatom (Ti, Si, Mn) modified Al₆₀N₆₀ nanoclusters. It is found that the pure Al₆₀N₆₀ cluster is not sensitive to CO. When NO₂, NO, CO₂, CO and SO₂ are adsorbed on Al₆₀N₆₀ 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 Al₆₀N₆₀ 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-Al₆₀N₆₀ cluster adsorbs CO and SO₂, the energy gap decreases sharply and the change rate of gap is 62% and 50%, respectively. The Ti-modified Al₆₀N₆₀ improves the adsorption sensitivity of the cluster to CO and SO₂. 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.