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Hydrogen Gas Adsorption on Pd‐ and Pt‐Decorated GaN (0001) Surface: A First‐Principles Study
Author(s) -
Wang Hengshan,
Zhang Heqiu,
Liu Jun,
Xue Dongyang,
Liang Hongwei,
Xia Xiaochuan
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900420
Subject(s) - adsorption , hydrogen , mulliken population analysis , density functional theory , molecule , materials science , hydrogen molecule , diffusion , chemistry , surface diffusion , computational chemistry , thermodynamics , physics , organic chemistry
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.