Adsorption and electric field assisted activation of ammonia -borane over BC3 sheet: A computational study

Abstract

Using first-principles calculation within density functional theory (DFT), we studied the adsorption behavior of ammonia-borane (H3BNH3, AB) molecule on BC3 sheet in four different solvents. We concentrated on the activation of AB adsorbed on BC3 sheet in aqueous solutions of AB with and without an external electric field (E-field). The results show that the BC3 sheet has a better activation effect on the B–H bond of AB in alkaline aqueous solutions than in a neutral aqueous solution. Compared with the metal cation (Na+ or K+), anion OH− is more conducive to the activation of the B–H bond, which is more obvious in the case of an external E-field. Under the external E-field (0.004 a.u.), the B–H bond is elongated by about 12% compared with that of AB molecule in a free state, even if the metal cations are considered, the B–H bond is still elongated by about 10.6%. This study offers a new research method for the release of H atom in AB molecule facilitating H2 production.