Water dissociation and H migration on metal decorated B40: A density functional theory (DFT) study

Abstract The doping of the metal atoms in B40 can efficiently extend the applications of borospherene. The dissociation of H2O and H migration on metal-decorated exohedral M&B40 (M = Be, Mg, Fe, Ru, and Pd) were investigated with density functional theory (DFT). The binding energy between the metal atom and B40 are much large due to the existing of heptagonal holes. The adsorption energies of H2O on metal-decorated M&B40 are significantly larger than those of metal surfaces, which results in an effective activation of H2O. The reaction energies and barriers for H2O dissociation and H migration on this series of metal-decorated M&B40 clusters were obtained. Our results provide fundamental insights into the mechanisms of water dissociation and H migration on borospherene and suggest that metal-decorated B40 could be utilized as a potential nanocatalyst for water splitting.