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Generally hydrogen will adopt the +1, 0 or -1 oxidation state in solidsdepending upon the chemical environment it occupy. Typically, there are someexceptional cases in which hydrogen exhibits both anionic and cationic behaviorin the same structural frame works. In this study we briefly explore anamphoteric behavior of hydrogen present in ammine bimetallic borohydrides withthe chemical formula M1M2 (BH4)3 (NH3)2 (M1= Na; M2 = Zn, Mg) using thestate-of-the-art density functional calculations. In order to establish theamphoteric behavior of hydrogen in M1M2 (BH4)3 (NH3)2, we have made detailedchemical bonding analyses using partial density of states, charge density,electron localization function, and Born effective charge. From these analyseswe found that the hydrogen closer to boron is in negative oxidation statewhereas the hydrogen closer to nitrogen is in positive oxidation state. Theestablishment of the present of hydrogen with amphoteric behavior in solids haslarge implication on hydrogen storage application.

Amphoteric behavior of Hydrogen in Bimetallic Molecular like Hydrides