A DFT+U Study of CO and H2 Adsorption Properties on Ga, Li, and Cu Doped ZnO Surfaces

Abstract Doping heteroatoms is an efficient method for enhancing the electronic properties of ZnO materials in order to apply them to the desired applications. This study compares the effect of various dopant metals on the electronic and adsorption properties of ZnO using DFT+U calculations. Metal dopants including n‐type Ga (IIIA metal), p‐type Li (IA metal), and equivalent valance metal Cu are thought to be substituted in the Zn lattice at both the surface (Zn sur ) and subsurface (Zn sub ) sites. To evaluate the electronic structure of doped ZnO and the adsorption properties of CO and H 2 on doped ZnO , the Bader charge, density of state, spin density, charge density difference, adsorption energy, and vibrational frequency are calculated. The computed findings demonstrate that, among the investigated dopants, Cu dopant significantly enhances the adsorption characteristics of ZnO materials. This research will be useful in designing appropriate materials for adsorption and catalytic applications.