Density functional theory calculations of magnesium hydride: A comparison of bulk and nanoparticle thermodynamics

Journal of Physical Chemistry C

Volumn 116, Issue 33, 2012, Pages 17985-17990

  Buckley, A C ^a   Carter, D J ^a   Sheppard, D A ^a   Buckley, C E ^a  

^a CURTIN UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BULK SYSTEM; DENSITY FUNCTIONAL THEORY CALCULATIONS; DESORPTION REACTIONS; DESORPTION TEMPERATURES; HARMONIC APPROXIMATION; MAGNESIUM HYDRIDE; NANO PARTICULATES; NANOPARTICULATE SYSTEM; REACTION ENTHALPIES; SYSTEM SIZE; VIBRATIONAL ENERGIES; VIBRATIONAL ENTROPY;

BINDING ENERGY; DESORPTION; ELECTRONIC PROPERTIES; ENTHALPY; ENTROPY; HYDRIDES; MAGNESIUM; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 84868557675     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306613t     Document Type: Article

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