First-principles study of the H2 interaction with transition metal (Ti, V, Ni) doped Mg(0001) surface: Implications for H-storage materials

Journal of Chemical Physics

Volumn 129, Issue 17, 2008, Pages

  Banerjee, S ^a   Pillai, C G S ^a   Majumder, C ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; DIFFUSION BARRIERS; DISSOCIATION; FLOW INTERACTIONS; HYDROGEN; HYDROGEN STORAGE; LITHIUM BATTERIES; MAGNESIUM PRINTING PLATES; MOLECULES; NICKEL ALLOYS; NONMETALS; SOLID STATE PHYSICS; SURFACE DIFFUSION; SURFACES; TRANSITION METALS;

ACTIVATION BARRIERS; DIFFUSION ENERGY BARRIERS; DISSOCIATIVE CHEMISORPTIONS; FIRST-PRINCIPLES CALCULATIONS; HYDROGEN ATOMS; HYDROGEN MOLECULES; MG SURFACES; MG(0001) SURFACES; MOLECULAR DISSOCIATIONS; OPTIMAL PERFORMANCES; PSEUDOPOTENTIAL METHODS; SECOND LAYERS; STORAGE MATERIALS; TOP SURFACES;

ATOMS;

EID: 55849093196     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3000673     Document Type: Article

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