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

Abstract

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.