Abstract

Study of structure and electronic properties of solid Ca(BH4)2∙2NH3 as a hydrogen storage and production material has been performed. The energy, density of states, and band structure of solid Ca(BH4)2∙2NH3 have calculated within framework of density functional theory (DFT) and generalized gradient approximation (GGA) for the exchangecorrelation energy functional. Structure analysis and electronic properties of Ca(BH4)2∙2NH3 indicated that the source of hydrogen molecule was verified by interaction from hydrogen (Hδ-) from and hydrogen (Hδ+) from NH3 in dihydrogen bonding site B–H∙∙∙H–N. The calculated band structures implied an indirect wide band gap of 5.68 eV, indicated that this material is insulator. The simulation result gets that removal energy of H2 vs NH3 is 1.52 eV vs 2.30 eV, indicated dissociation of H2 is less favorable than NH3 molecule, this theoritical study has a good agreement with experiment observation.

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