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论文类型：期刊论文
发表时间：2020-03-01
发表刊物：PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
收录刊物：SCIE
卷号：257
期号：3
ISSN号：0370-1972
关键字：density functional theory; density of states; hydrogen gas; Pd(Pt)-decorated GaN
摘要：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.