NaMgH3 a perovskite-type hydride as advanced hydrogen storage systems: Electronic structure features. (14th December 2015)

• Record Type: Journal Article
• Authors: Reshak, A.H.
• Is Part Of: International journal of hydrogen energy. Volume 40:Number 46(2015)
• Page Start: 16383
• Page End: 16390
• Publication Date: 2015-12-14
• Subjects: Hydrogen storage -- NaMgH3 -- DFT -- Electronic charge density; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2015.10.030
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: The physical properties of perovskite NaMgH3 has been comprehensively investigated by means of density functional theory. Calculations reveals that NaMgH3 is a wide band gap insulator. The angular momentum projected density of states and the valence electronic charge density explore that the NaMgH3 has high gravimetric and volumetric H densities. The calculated angular momentum projected density of states reveals that the hydrogen posses the highest density among Mg and Na. It has been found that a charge transfer occurs towards H atom. Complex first-order linear optical properties helps to further understand the physical properties of NaMgH3 . Analyzing the optical properties reveals the NaMgH3 posses negative uniaxial anisotropy and the optical properties give deep insight into the electronic structure. Highlights: The physical properties of perovskite NaMgH3 has been comprehensively investigated. NaMgH3 is a wide band gap insulator. NaMgH3 has high gravimetric and volumetric H densities. It has been found that a charge transfer occurs towards H atom.