The DFT Studies on a Novel Hydrogen Storage Material Mg<sub>12</sub>Ni<sub>6-x</sub>Cr<sub>x</sub>(x=0,1)

Abstract

The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg12Ni6-xCrx(x=0, 1) are analyzed based on the density functional theory (DFT). The enthalpy of hydride formation of Mg-Ni alloys is-65.07kJ/mol (H2). For a small range of Cr doping, the enthalpy of hydride formation of the Mg-Ni-Cr system is-54.99 kJ/mol (H2), widely accepted as considerable value for applications. The thermodynamics properties of Mg12Ni6-xCrxH2(x=0, 1) are expected to be improved by addition of Cr elements. The results will play an important role in practical research field.