A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage

Carbon

Volumn 49, Issue 5, 2011, Pages 1561-1567

  Beheshti, Elham ^a   Nojeh, Alireza ^a   Servati, Peyman ^a  

^a UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT CONDITIONS; AVERAGE BINDING ENERGY; BINDING MECHANISMS; BORON ATOM; BORON-DOPED GRAPHENE; BORON-DOPING; CALCIUM ATOM; CLUSTERING PROBLEMS; D ORBITALS; DENSITY FUNCTIONAL THEORY SIMULATIONS; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; GRAPHENE PLANE; GRAVIMETRIC CAPACITY; HIGH CAPACITY; HYDROGEN ADSORPTION; HYDROGEN MOLECULE; ORBITALS;

APPROXIMATION THEORY; ATOMS; BINDING ENERGY; BORON; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRIC FIELDS; GAS ADSORPTION; GRAPHENE; HYDROGEN; HYDROGEN STORAGE; LOCAL DENSITY APPROXIMATION; MOLECULES;

CALCIUM;

EID: 79551682089     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2010.12.023     Document Type: Article

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