标题：
Hydrogen Gas Adsorption on Pd- and Pt-Decorated GaN (0001) Surface: A First-Principles Study
点击次数：
论文类型：
期刊论文
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.
发表时间：
2020-03-01
学位：博士
职称：副教授
学科：微电子学与固体电子学
所在单位：集成电路学院