Adsorption properties of Cr modified GaN monolayer for H2, CO, C2H2 and C2H4

In this paper, we explored the adsorption behavior of four kinds of characteristic gases dissolved in oil on Cr doped GaN monolayer. The results show that the Cr-GaN monolayer exhibits satisfactory adsorption performance for H2, CO, C2H4 and C2H2 molecules. The adsorption energies of H2 (−0.326 eV), CO (−0.7 eV), C2H4 (−0.893 eV) and C2H2 (−0.751 eV) manifest the adsorptions can occur spontaneously. According to Hirshfeld charge analysis, Cr-GaN...