▎ 摘　　要

Herein, we performed a theoretical investigation of the reactivities of graphene and 2D-BN. The results indicate that 2D-BN can display chemistry comparable to that of graphene. As observed experimentally, we found that the addition of carbenes, nitrenes and amines is possible. In addition, [2 + 2] cycloadditions are more likely to occur on 2D-BN rather than on graphene, while the 1,3 cycloaddition of azomethine ylides is also possible. The nitrogen atoms tend to be less reactive than the boron ones. Nevertheless, this situation is modified once a boron atom is functionalized. Indeed, if two fluorine atoms are added to a BN sheet, they prefer to be attached on a BN bond, in place of two boron atoms. This result opens the possibility to synthesize fully hydrogenated, fluorinated or hydroxylated 2D-BN. Although great efforts have been made to explore to chemistry of 2D-BN, there is much more room to expand its chemistry.