Iranian Journal of Hydrogen and Fuel Cell, Volume (2), No (3), Year (2016-3) , Pages (169-179)

Title : ( Density functional studies of structural and electronic properties of potassium alanate as a candidate for hydrogen storage )

Authors: Samira Adimi , Hadi Arabi , Shaban Reza Ghorbani , Faiz Pourarian ,

Citation: BibTeX | EndNote

Potassium Alanate has been one of the goal candidates for hydrogen storage during the past decades. In this report, the Density Functional Theory was initially applied to simulate the electronic and structural characteristics of the experimentally known KAlH4 complex hydride. The relaxation of unit cell arameters and atomic positions was conducted until the total residual force was reduced to less than 0.001eV per unit cell. The final deduced cell parameters of this orthorhombic structure were a=8.834, b=5.763, c=7.328A˚. Calculations were carried out by using the Projected Augmented Plane wave method via the QUANTUM ESPRESSO Package. In the next step, the Density of States calculations together with the band structure results showed that our data coincides with a non-magnetic insulator with a band gap of 5.1eV. In order to investigate the nature of the chemical bonds in the crystal structure, the charge density distribution in (100), (010), (001), and (110) planes, along with the Born Effective charge and Löwdin population was used. The results show the transition of a partial charge from K + cation to [AlH 4 ] - subunit which leads to an ionic bond.

Keywords

, Hydrogen storage materials, Alanate, Complex hydrides, Density Functional Theory, Electronic
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@article{paperid:1056121,
author = {Adimi, Samira and Arabi, Hadi and Ghorbani, Shaban Reza and Faiz Pourarian},
title = {Density functional studies of structural and electronic properties of potassium alanate as a candidate for hydrogen storage},
journal = {Iranian Journal of Hydrogen and Fuel Cell},
year = {2016},
volume = {2},
number = {3},
month = {March},
issn = {2383-160X},
pages = {169--179},
numpages = {10},
keywords = {Hydrogen storage materials; Alanate; Complex hydrides; Density Functional Theory; Electronic structure},
}

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%0 Journal Article
%T Density functional studies of structural and electronic properties of potassium alanate as a candidate for hydrogen storage
%A Adimi, Samira
%A Arabi, Hadi
%A Ghorbani, Shaban Reza
%A Faiz Pourarian
%J Iranian Journal of Hydrogen and Fuel Cell
%@ 2383-160X
%D 2016

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