Amphoteric behavior of hydrogen (H+1and H-1) in complex hydrides from van der Waals interaction included ab-initio calculation.

摘要: In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation state in solids depending upon the chemical environment. If one can find materials where present both positive within same structural framework then accommodate volume density. So, it fundamentally as well technologically important compounds which amphoteric nature understand necessary criteria for its origin. The experimental analysis of Cyclotriborazane Diammonium dodeca hydro-closo-dodecaborate insinuate presence anionic cationic behavior structure. role van der Waals (vdW) interactions parameters, we have considered 12 different vdW corrected functionals found optPBE-vdW functional predicts equilibrium parameters reliably less than 0.009 % accuracy. used calculate charge density, electron localization function, total partial density state, Bader Born effective etc. We observed exhibiting H closer B negatively charged neighboring N positively state.