Prediction of electrocatalytic activity of boron nanostructures

Highlights: • Bond dissociation energies to remove O and OH from O₂ and O₂H bonded to boron nanostructures are calculated. • It is shown they are less than those of the free O₂ and O₂H molecules. • Some of these structures could be catalysts for the oxygen reduction reaction in fuel cells. The dissociation of O₂ and HO₂ are important reactions that occur at the cathode of fuel cells producing H₂O and use platinum as a catalyst. There is a need to replace platinum with less expensive catalysts. Here the possibility of boron nanostructures as catalysts for the reactions is considered using density functional theory. The calculations show that the bond dissociation energies to remove O and OH from O₂ and O₂H bonded to boron nanostructures are less than those necessary to dissociate free O₂ and O₂H indicating that some of the boron nanostructures could be catalysts for the dissociation of O₂ and HO_2.