Stability and bonding mechanism of ternary (Mg, Fe, Ni)H2 hydrides from first principles calculations

International Journal of Hydrogen Energy

Volumn 34, Issue 3, 2009, Pages 1389-1398

  Song, Y ^a   Zhang, W C ^a   Yang, R ^b  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

^b INSTITUTE OF METAL RESEARCH   (China)

Author keywords

DFT; Electronic structure; Hydride; MgH2

Indexed keywords

ALLOYING; ALLOYING ELEMENTS; ATOMIC PHYSICS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRIDES; HYDROGEN; MAGNESIUM; NICKEL; PROBABILITY DENSITY FUNCTION; SYSTEM STABILITY;

BONDING INTERACTIONS; BONDING MECHANISMS; DFT; FIRST PRINCIPLES; FP-LAPW METHOD; HYDRIDE; INTERNAL COORDINATES; MGH2; TOTAL ENERGIES; TOTAL-ENERGY CALCULATIONS;

ATOMS;

EID: 58649091298     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2008.11.046     Document Type: Article

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