Electronic structure study of H3BXH3 (X═B, N and P) as hydrogen storage materials using calculated NMR and XPS spectra
Feng Wang,
Delano P. Chong
Abstract:Boron-based materials have been used for hydrogen storage applications owing to their high volumetric and gravimetric hydrogen density. The present study quantum mechanically investigates the electronic structures of three compounds: diborane (DB, B2H6), ammonia borane (AB, H3BNH3) and phosphine borane (PB, H3BPH3). The exploration is facilitated using calculated nuclear magnetic resonance (NMR) chemical shifts, together with outer valence ionisation potentials (IP) and core electron binding energy (CEBE). The… Show more
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