Using the elastic band method based on first-principles calculations, we have carefully studied the catalytic properties of B, N, and their co-doped fullerenes. During oxidization of CO, both C59B and C59N can be oxidized to form durable oxide catalysts for successive CO oxidizations, the rate determining steps of which have 0.59 and 0.80 eV barriers, respectively. In CO-rich conditions, the C59N may remain in the entire reaction cycle with a 0.44 eV rate determining barrier. Both BN-pair doped fullerene and B-rich B3N doped fullerene can also be oxidized during the process of catalyzing CO oxidizations, and the oxides can then be repeatedly used as catalysts in successive CO oxidizations with rate determining barriers of approximately 0.42 eV. The central B in the N-rich C56BN3 is protected by its surrounding N atoms against oxidization to remain as a durable catalyst, the rate determining barrier of which is 0.63 eV for catalyzing CO oxidization. These results for the B and N doped fullerenes, and especially for the B–N co-doped fullerenes, could help in the design of high-performance non-metal catalysts, calling for further detailed experimental investigations.
