Theoretical study of structural and thermodynamic properties of gaseous metal hydrides m2xh4 (m = li, na; x = be, mg)
Awadhi Shomari
Abstract:This study aimed to explore the properties of the complex hydrides which seem to be the promising candidates for hydrogen storage materials. The geometrical structure, vibrational spectra and thermodynamic characteristics of the gaseous complex hydrides, MXH3 and M2XH4 (M = Li, Na; X = Be, Mg) and the subunits LiH, NaH, Li2H+, Li2H+, Li2H2, Na2H2, BeH2, MgH2, MgH3−, BeH3− have been investigated. Quantum chemical methods of density functional theory and second order Moller−Plesset perturbation theory have been … Show more
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