TY - JOUR ID - 211 TI - Density Functional Studies on Crystal Structure and electronic properties of Potassium Alanate as a candidate for Hydrogen storage JO - Hydrogen, Fuel Cell & Energy Storage JA - HFE LA - en SN - 2980-8537 AU - Adimi, Samira AU - Arabi, Hadi AU - Ghorbani, Shaban Reza AU - Pourarian, Faiz AD - Renewable Energies, Magnetism and Nanotechnology Research Laboratory; Department of Physics, Ferdowsi University of Mashhad AD - Department of Materials Science and Engineering,. Carnegie Mellon University, Pittsburgh, Pa USA Y1 - 2016 PY - 2016 VL - 2 IS - 3 SP - 169 EP - 179 KW - Hydrogen storage materials KW - Alanate KW - complex Hydrides KW - Density Functional Theory KW - electronic structure DO - 10.22104/ijhfc.2016.211 N2 - Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced 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 Projected Augmented Plane wave method via QUANTUM ESPRESSO Package. In the next step, the Density of States calculations together with band structure results, showed that our data coincide with a non-magnetic KAlH4 insulator with a band gap of 5.1ev. In order to investigate the nature of chemical bonds in the crystal structure, the charge density distribution in (100),(010),(001),(110) planes, along with Born Effective charge and Löwdin population was used. The results show the transition of a partial charge from K+ cation to [AlH4]- subunit which leads to an ionic bond. UR - https://hfe.irost.ir/article_211.html L1 - https://hfe.irost.ir/article_211_fe464b648478d9d053dfac98bea2fe32.pdf ER -