Hydrogen Gas Adsorption on Pd and Pt Decorated GaN (0001) Surface: A First‐Principles Study

Herein, density functional theory (DFT) calculations are carried out to investigate the hydrogen gas adsorption on the Pd(Pt)-decorated GaN (0001) surface. It is found that the diffusion barrier of Pd (Pt) on the GaN (0001) surface is 0.3996 (0.602) eV. Hydrogen molecule adsorbed on the Pt-decorated GaN (0001) surface can dissociate into hydrogen atoms. The comparison of the density of states and Mulliken charge analysis of the hydrogen molecule adsorption on the Pd(Pt)-decorated GaN (0001) surface are analyzed in detail. The Pt-decorated GaN (0001) surface is found to have a high sensing ability for hydrogen molecules from the theoretical point of view.