Oxygen Molecule Adsorption and Dissociation on Boron-doped Fullerene BC$_{59}$

We studied the oxygen molecule adsorption and dissociation on boron-doped fullerene (B-C$_{59})$ from first principles spin polarized density functional theory method simulation. The results show that O$_{2}$ molecule can be adsorbed and partially reduced on the Pauling sites of B-C$_{59}$. The results are compared with those of nitrogen-doped fullerene (N-C$_{59})$. From the comprehensive simulation results, some implications in catalyst application are given.