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Usually the ions of a particular element in solids are in positive ornegative oxidation states, depending upon the chemical environment. It ishighly unusual for an atom having both positive as well as negative oxidationstates simultaneously within the same structural framework in a particularcompound. Our structural and chemical bonding analyses show that the hydrogenions in the transition metal ammine borohydrides (TMABHs) with the chemicalformula M(BH4)2(NH3)2 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) have bothpositive and negative oxidation states. Our detailed analyses confirm theamphoteric behaviour of hydrogen where hydrogen closer to boron is in negativeoxidation state and that closer to nitrogen is in the positive oxidation state.From the spin polarised van der Waals interaction included calculation, wefound that TMABHs has antiferromagnetic ordering as ground state. Our nudgedelastic band calculation show that the migration barrier for ammonia diffusionin these materials are more than 1 eV and hence these compounds may be used forenergy storage applications since they have high weight percentage of hydrogen.The presence of amphoteric behaviour of hydrogen in TMABHs has implication indesigning volume efficient hydrides for hydrogen storage applications.

Structural phase stability, electronic structure, magnetic properties  and chemical bonding analysis of transition metal ammine borohydrides with  amphoteric hydrogen for hydrogen storage