First-principles study on the dehydrogenation properties and mechanism of Al-doped Mg2NiH4

International Journal of Hydrogen Energy

Volumn 36, Issue 9, 2011, Pages 5375-5382

  Zhang, J ^a   Huang, Y N ^b   Peng, P ^b   Mao, C ^a   Shao, Y M ^a   Zhou, D W ^b  

^a CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b HUNAN UNIVERSITY   (China)

Author keywords

Dehydrogenation properties; Electronic structure; First principles calculations; Hydrogen storage materials

Indexed keywords

AL-DOPING; BONDING ELECTRONS; COMPONENT SUBSTITUTION; DEHYDROGENATION PROPERTIES; DEHYDROGENATION REACTIONS; DENSITY OF STATE; DOPED MATERIALS; DOPING LEVELS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES CALCULATIONS; FIRST-PRINCIPLES STUDY; HYDROGEN DESORPTION; HYDROGEN STORAGE MATERIALS; MULTI PHASE SYSTEMS; NI ALLOYS; NI-AL INTERMETALLICS; PHASE SEGREGATIONS; SORPTION KINETICS; STABILITY CALCULATION;

ALUMINUM; CALCULATIONS; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; DESORPTION; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENTHALPY; HYDROGEN; INTERMETALLICS; MATERIALS PROPERTIES; PHASE SEPARATION; STORAGE (MATERIALS);

HYDROGEN STORAGE;

EID: 79954427364     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.02.002     Document Type: Article

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