Theoretical insight into the BH₃·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage

Fifteen configurations and adsorption energies of the adsorption sites of BH₃∙∙∙HCN on Co(100) and Co(110) surfaces were investigated using the density functional theory. The results show that after BH₃∙∙∙HCN is adsorbed, although there is no general behavior for the H∙∙∙H distances, the adsorption energies of BH₃∙∙∙HCN are always far stronger than those of H₂ on Co surfaces, suggesting that the dihydrogen-bonded complex, one kind of prospective material for reversible hydrogen storage, can be tightly adsorbed on the surfaces of metals. Thus, the attempts to store the significant amounts of H₂ can be successful by the way that the dihydrogen-bonded complexes are adsorbed on the surfaces of metals. The stability and binding mechanism was analyzed by the Mulliken charge population and reduced density gradients (RDGs) methods. Graphical Abstract BH₃···HCN adsorption on Co surface.