Adsorption and Diffusion of H Atoms on β-PtO2 Surface: The Role of Nuclear Quantum Effects

被引：26

作者：

Yang, Yong ^{[1
]}

Kawazoe, Yoshiyuki ^{[2
,3
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China

[2] Tohoku Univ, New Ind Creat Hatchery Ctr NICHe, Aoba Ku, 6-6-4 Aoba, Sendai, Miyagi 9808579, Japan

[3] SRM Univ, Dept Phys & Nanotechnol, Kattankulathurm 603203, TN, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2019年 / 123卷 / 22期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; HYDROGEN STORAGE; OXYGEN-REDUCTION; MOLECULAR-DYNAMICS; FUEL-CELLS; WATER; CATALYSTS; ENERGY; MECHANICS; LAYER;

D O I：

10.1021/acs.jpcc.9b04107

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption and diffusion of H atoms on the beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on the top sites of O atoms due to the much larger adsorption energies with comparison to adsorption atop Pt atoms. The calculated energy barriers along the optimal diffusion paths are comparable with that of H diffusion on Pt(111). Within the WKB approximation, the nuclear quantum effects (NQEs) along the diffusion paths are investigated. It turns out that the NQEs are significant for the surface diffusion of H at room temperature and play a dominant role in cryogenic conditions.

引用

页码：13804 / 13811

页数：8

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