Density functional theory calculations were performed to explore catalytic activity of BC_mN_n-doped graphene sheets (Gr-BC_mN_n; m,n=0,1,2,3 and m+n=3) towards the reduction of N₂O by CO molecule. Our results indicate that an enhancement in catalytic activity of BN co-doped graphene can be achieved by increasing the number of N atoms coordinated to the B atom. The calculated activation energies reveal that Gr-BCN₂ and Gr-BN₃ graphene sheets exhibit higher catalytic activity for N₂O reduction than Gr-BC₃ and Gr-BC₂N. These results highlight the possibility to improve the catalytic performance of the graphene by BN co-doping.

进行密度泛函理论计算以探索BC _m N _n掺杂的石墨烯片材（Gr-BC _m N _n； m，n = 0,1,2,3和m + n = 3）对N还原的催化活性。₂ Ó通过CO分子。我们的结果表明，可以通过增加与B原子配位的N原子的数量来提高BN共掺杂石墨烯的催化活性。计算出的活化能表明，Gr-BCN ₂和Gr-BN ₃石墨烯片对N ₂ O还原的催化活性高于Gr-BC ₃和Gr-BC _2。N.这些结果凸显了通过BN共掺杂改善石墨烯催化性能的可能性。