Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH 2: Density functional and hybrid density functional calculations

International Journal of Hydrogen Energy

Volumn 37, Issue 11, 2012, Pages 9112-9122

  Adit Maark, Tuhina ^a   Hussain, Tanveer ^a   Ahuja, Rajeev ^a,b  

^a UPPSALA UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Density of states; Hybrid density functionals; Hydrogen storage; Magnesium hydride

Indexed keywords

ADSORPTION ENERGIES; CELL PARAMETER; CHARGE DENSITY DISTRIBUTIONS; CLOSE PROXIMITY; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; DENSITY OF STATE; GRADIENT CORRECTED DENSITY FUNCTIONAL; GW CALCULATIONS; HARTREE-FOCK; HYBRID DENSITY; HYBRID DENSITY FUNCTIONAL CALCULATIONS; HYBRID FUNCTIONALS; MAGNESIUM HYDRIDE; PLANE-WAVE BASIS SET; PURE MAGNESIUM; THERMODYNAMICAL PROPERTIES;

ADSORPTION; ALUMINUM; BINDING ENERGY; HYDRIDES; HYDROGEN STORAGE; MAGNESIUM; SILICON;

DENSITY FUNCTIONAL THEORY;

EID: 84861094299     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.03.038     Document Type: Article

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