Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study

International Journal of Hydrogen Energy

Volumn 38, Issue 2, 2013, Pages 1157-1165

  Zhang, Guikai ^a,b   Wang, Xiaolin ^a,b   Xiong, Yifu ^a   Shi, Yan ^a   Song, Jiangfeng ^a   Luo, Deli ^a  

^a RESEARCH CENTER OF LASER FUSION   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Al2O 3; DFT; Hydrogen adsorption; Hydrogen diffusion; Hydrogen permeation barrier

Indexed keywords

ATOM DIFFUSION; ATOMIC LAYER; DENSITY FUNCTIONAL THEORIES (DFT); DFT; H DIFFUSION; HYDROGEN ADSORPTION; HYDROGEN DIFFUSION; HYDROGEN ISOTOPE; HYDROGEN PERMEATION; HYDROGEN PERMEATION BARRIER; PARALLEL CONFIGURATION; PHYSICAL INTERACTIONS; RATE THEORY;

ADSORPTION; ALUMINUM; ATOMS; DENSITY FUNCTIONAL THEORY; DIFFUSION BARRIERS; DISSOCIATION; HYDROGEN; ISOTOPES; MOLECULES; SURFACE REACTIONS;

PERMEATION;

EID: 84872034478     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.10.108     Document Type: Article

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