Title : ( Density Functional Studies on Crystal Structure of Potassium Alanates as a candidate for Hydrogen storage )
Authors: Samira Adimi , Hadi Arabi , فائز پورآرین ,
Full TextAbstract
Potassium alanate has been one of the goal candidates for hydrogen storage during past decades. In this report, we used Density Functional Theory to reproduce the structural parameters for experimentally known KAlH4 within the accuracy of 0.01% by relaxing the structure with total force less than 0.001ev per unit cell. The final deduced cell parameters were a=8.834, b=5.763, c=7.328All calculations were carried out by using projected augmented plane wave method via Quantum espresso package. From the density of states together with band structure, we found that this material has nonmagnetic insulator characteristics with a band gap of 5.1 ev.
Keywords
, Hydrogen storage materials, Alanate, complex Hydrides, Density Functional Theory
@inproceedings{paperid:1058763,
author = {Adimi, Samira and Arabi, Hadi and فائز پورآرین},
title = {Density Functional Studies on Crystal Structure of Potassium Alanates as a candidate for Hydrogen storage},
booktitle = {3rd hydrogen and fuel cell conference},
year = {2015},
location = {تهران, IRAN},
keywords = {Hydrogen storage materials; Alanate; complex Hydrides; Density Functional Theory},
}
%0 Conference Proceedings
%T Density Functional Studies on Crystal Structure of Potassium Alanates as a candidate for Hydrogen storage
%A Adimi, Samira
%A Arabi, Hadi
%A فائز پورآرین
%J 3rd hydrogen and fuel cell conference
%D 2015
