Boosting activation of oxygen molecules on C60 fullerene by boron doping

The activation of oxygen molecules on boron-doped C60 fullerene (C59 B) and the subsequent water formation reaction are systematically investigated by using hybrid density functional calculations. Results indicate that C59 B shows a favorable ability to activate oxygen molecules both kinetically and thermodynamically. The oxygen molecule is first adsorbed on the boron atom, which is identified to be the most reactive site in C59 B for O2 adsorption because of its high positive charge and spin density. The adsorption structure C59 BO2 can further isomerize to form two products with small reaction barriers. Water formation reactions upon these two structures are energetically favorable and suggest a four-electron mechanism for the oxygen reduction reaction catalyzed by C59 B. This work provides a reliable theoretical insight into the catalytic properties of boron-doped fullerene, which is believed to be helpful to explore fullerene catalysts.