Site substitution of Ti in NaAlH4 and Na3AlH 6

Journal of Physical Chemistry C

Volumn 115, Issue 43, 2011, Pages 21454-21464

  Michel, Kyle Jay ^a   Ozoliņš, Vidvuds ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ATOMIC LEVELS; BULK CRYSTALS; BULK DIFFUSIONS; CATALYTIC MECHANISMS; CHARGE STATE; CHARGED DEFECTS; CHARGED IMPURITY; CONJUGATE GRADIENT; DECOMPOSITION PRODUCTS; EQUILIBRIUM CONCENTRATION; FIRST-PRINCIPLES; FORMATION ENERGIES; HYDROGEN IONS; HYDROGEN RELEASE; IMPURITIES IN; LOCAL STRUCTURE; LOW TEMPERATURES; MINIMUM ENERGY CONFIGURATION; NATIVE DEFECT; POSITIVELY CHARGED; SIMPLE METALS; SODIUM ALANATES; TEMPERATURE DEPENDENT; TI ATOMS; UPTAKE KINETICS;

ACTIVATION ENERGY; ATOMS; CALCULATIONS; CONJUGATE GRADIENT METHOD; CRYSTAL DEFECTS; CRYSTAL IMPURITIES; DEFECT STRUCTURES; DENSITY FUNCTIONAL THEORY; FERMI LEVEL; HYDROGEN; MOLECULAR DYNAMICS; REACTION RATES; SIMULATED ANNEALING; TRANSITION METALS;

SODIUM COMPOUNDS;

EID: 80055046421     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp203673s     Document Type: Article

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