Adsorption Performance of Noble-Metal Decorated InN Monolayer to CO: A Computational Study

Abstract

In this paper, based on density functional theory (DFT), the adsorption properties of four noble metal(Au, Ag, Pd and Rh) decorated InN monolayers to CO were investigated. The results indicate that the decorated InN monolayers with Pd, Ag and Au dopant have excellent adsorption capacities for CO, and the adsorption energies are −1.366, −0.948 and −1.318 eV, respectively. Density of states (DOS) and deformation charge density (DCD)analysis were adopted to further analysis of the electronic structure of the adsorption system. Besides, the change in the band gap of each system before and after adsorption was calculated based on the frontier orbital theory and desorption time of CO from each decorated InN monolayer was estimated to evaluate its potential applications in the sensor field.