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For equiatomic MgNi which can be hydrogenated up to the composition MgNiH 1.6  at an absorption/ desorption temperature of 200 °C, the effects of hydrogen absorption are approached with the model structures MgNiH, MgNiH 2  and MgNiH 3 . From full geometry optimization and calculated cohesive energies obtained within DFT, the MgNiH 2  composition close to the experimental limit is identified as most stable. Charge density analysis shows an increasingly covalent character of hydrogen: MgNiH (H -0.67 ) → MgNiH 2  (H -0.63 ) ! MgNiH 3  (H -0.55 ). While Mg-Ni bonding prevails in MgNi and hydrogenated model phases, extra itinerant low-energy Ni states appear when hydrogen is introduced signaling Ni-H bonding which prevails over Mg-H as evidenced from total energy calculations and chemical bonding analyses.

Hydrogen Insertion Effects on the Electronic Structure of Equiatomic MgNi Traced by ab initio Calculations