Adsorption and desorption of hydrogen in Mg nanoclusters: Combined effects of size and Ti doping

International Journal of Hydrogen Energy

Volumn 35, Issue 6, 2010, Pages 2344-2350

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

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Density functional theory; Hydrogen energy; Nanocluster; Storage

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ACTIVATION BARRIERS; BULK VALUE; CATALYTIC EFFECTS; COMBINED EFFECT; DESORPTION OF HYDROGEN; DISSOCIATION BARRIER; ELASTIC BAND METHOD; FINITE SIZE; HYDROGEN ATOMS; HYDROGEN DESORPTION; HYDROGEN DIFFUSION; HYDROGEN DISSOCIATION; HYDROGEN ENERGY; ONSET TEMPERATURE; ROOM TEMPERATURE; SMALL CLUSTERS; TI DOPED; TI DOPING;

ACTIVATION ENERGY; ADSORPTION; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DESORPTION; DISSOCIATION; DOPING (ADDITIVES); HYDROGEN; HYDROGENATION; MOLECULAR DYNAMICS; NANOCLUSTERS;

HYDROGEN STORAGE;

EID: 76749125797     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2009.12.176     Document Type: Article

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