First principle study of hydrogenation of MgB 2: An important step toward reversible hydrogen storage in the coupled LiBH 4/MgH 2 system

Journal of Nanoscience and Nanotechnology

Volumn 9, Issue 7, 2009, Pages 4388-4391

  Du, A J ^a   Smith, Sean C ^a   Yao, X D ^a   Sun, C H ^a   Li, L ^a   Lu, G Q ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

Ab initio DFT calculation; Complex hydride; Dissociation; Hydrogen storage; Surface diffusion

Indexed keywords

AB INITIO; AB INITIO DFT CALCULATION; ACTIVATION BARRIERS; COMPLEX HYDRIDE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISSOCIATION KINETICS; FIRST-PRINCIPLE STUDY; PURE MG; REHYDROGENATION;

DENSITY FUNCTIONAL THEORY; DIFFUSION IN SOLIDS; DISSOCIATION; HYDROGEN; HYDROGEN STORAGE; PROBABILITY DENSITY FUNCTION; SURFACES;

SURFACE DIFFUSION;

EID: 70350325750     PISSN: 15334880     EISSN: None     Source Type: Journal    
DOI: 10.1166/jnn.2009.M65     Document Type: Conference Paper

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