Chemical Physics Letters, Vol.691, 131-134, 2018
Prediction of electrocatalytic activity of boron nanostructures
The dissociation of O-2 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 O-2 and O2H bonded to boron nanostructures are less than those necessary to dissociate free O-2 and O2H indicating that some of the boron nanostructures could be catalysts for the dissociation of O-2 and HO2. (C) 2017 Elsevier B.V. All rights reserved.