MATAR, Samir F.; NAKHL, Michel; ZAKHOUR, Mirvat

doi:10.1016/j.solidstatesciences.2012.03.001

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

NAKHL, Michel
Laboratoire de Chimie Physique des Matériaux [LCPM]

ZAKHOUR, Mirvat
Laboratoire de Chimie Physique des Matériaux [LCPM]

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Solid State Sciences. 2012, vol. 14, n° 5, p. 639-643

Elsevier

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From pseudo-potentials and all-electrons computations within density functional theory, desorption energies within range of MgH2 and covalent like hydrogenated intermetallic compounds are identified for hydrogen rich Mg3TH7, (T = Mn, Re). The rhenium based compound is found with a lower desorption energy which has been quantified from the analysis of the Bader charges within the {TH6}5- complex anion as related with a decreasingly ionic charge on hydrogen from Mn to Re. The electronic densities of states show insulating compounds in agreement with literature relevant to this class of salt-like hydrides with a larger band gap for the Re compound. From chemical bonding analyses stronger Mn-H bonding versus Re-H is identified in agreement with desorption energies magnitudes favoring Mg3ReH7.< Leer menos

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Hydrogen

Salt-like hydrides

DFT

Chemical bonding

Electronicstructures

Bader charge

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Electronic structure and bonding of the hydrides Mg3TH7 (T = Mn, Re) from first principles

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