The role of vacancy, impurity, impurity - Vacancy complex in the kinetics of LiNH2 complex hydrides: A first-principles study

Chinese Physics B

Volumn 20, Issue 3, 2011, Pages

  Liu, Gui Li ^a   Zhang, Guo Ying ^b   Zhang, Hui ^b   Zhu, Sheng Long ^c  

^a SHENYANG UNIVERSITY OF TECHNOLOGY   (China)

^b SHENYANG NORMAL UNIVERSITY   (China)

^c INSTITUTE OF METAL RESEARCH   (China)

Author keywords

dehydrogenating prop erties; first principles calculation; impurity vacancy complexes; LiNH2

Indexed keywords

ATOM DIFFUSE; COMPLEX HYDRIDES; DEHYDROGENATING PROP-ERTIES; DEHYDROGENATION REACTIONS; DENSITY OF STATE; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; H DIFFUSION; HYDROGEN VACANCIES; LINH2; METAL IMPURITIES; MG SUBSTITUTION; NEW SYSTEM; NONLOCAL DIFFUSION; OVERLAP POPULATION ANALYSIS; PLANE WAVE; PROMISING MATERIALS; PSEUDOPOTENTIALS; RATE-LIMITING STEPS; VACANCY COMPLEXES; WEAK BONDING;

DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; DIFFUSION; HYDROGEN; HYDROGEN STORAGE; REACTION KINETICS;

CALCULATIONS;

EID: 79955678478     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/20/3/038801     Document Type: Article

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