A computational study of electronic structure, thermodynamics and kinetics of hydrogen desorption from Al- and Si-doped α-, γ-, and β-MgH2

Journal of Materials Chemistry

Volumn 19, Issue 25, 2009, Pages 4348-4355

  Kelkar, Tuhina ^a   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BAND GAPS; BULK MODULUS; CELL VOLUME; COMPUTATIONAL STUDIES; DENSITY OF STATE; EQUILIBRIUM CELL; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; H-BONDS; HEATS OF FORMATION; HIGH-PRESSURE PHASIS; HYDROGEN DESORPTION; HYDROGEN SORPTION; MAGNESIUM HYDRIDE; MATERIAL PROPERTY; MINIMUM ENERGY; PLANE-WAVE PSEUDOPOTENTIAL METHOD; THERMODYNAMICS AND KINETICS; THREE PHASIS; TOTAL ENERGY;

ACTIVATION ENERGY; CRACK INITIATION; DENSITY FUNCTIONAL THEORY; DESORPTION; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ENERGY BARRIERS; ENERGY GAP; HYDRIDES; HYDROGEN; MAGNESIUM; ORGANIC POLYMERS; SILICON; SURFACES;

ALUMINUM;

EID: 67649099544     PISSN: 09599428     EISSN: 13645501     Source Type: Journal    
DOI: 10.1039/b901115c     Document Type: Article

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