Density Functional Studies on Crystal Structure of Potassium Alanates as a candidate for Hydrogen storage

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 KAlH4within the accuracy of 0.01% by relaxing the structure with total force less than 0.001ev per unit cell. The finaldeduced 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.

کلیدواژه ها:

Hydrogen storage materials ، Alanate ، complex Hydrides ، Density Functional Theory