Amphoteric behavior of Hydrogen in Bimetallic Molecular like Hydrides (1808.03020v1)

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