Boron Nitride Nanocages as High Activity Electrocatalysts for Oxygen Reduction Reaction: Synergistic Catalysis by Dual Active Sites

The oxygen reduction reaction (ORR) catalytic mechanism and activity on B12N12 and B60N60 nanocages were investigated in detail by density functional theory methods. The calculated results indicate that all the adsorption energies of ORR intermediates on B12N12 are close to those known for the Pt(111) catalyst, implying that it can be an effective catalyst for the ORR, with catalytic properties similar to Pt. A relative energy profile suggests that the ORR process could spontaneously take place on the studied two BN nanocages, with a four-electron reduction mechanism. More importantly, during the entire reduction process, the BN nanocages can provide dual-catalytic sites, especially in the second and third H transfer step, further accelerating the ORR pathways. Thus, the synergistic catalytic effect between B and N atoms is demonstrated to be considerable in BN nanocages.