Defect Engineering on Boron Nitride for O 2 Activation and Subsequent Oxidative Desulfurization

The rational design of highly active hexagonal boron nitride (h‐BN) catalysts at the atomic level is urgent for aerobic reactions. Herein, a doping impurity atom strategy is adopted to increase its catalytic activities. A series of doping systems involving O, C impurities and B, N antisites are constructed and their catalytic activities for molecular O 2 have been studied by density functional theory (DFT) calculations. It is demonstrated that O 2 is highly activated on O N and B N defects, and moderately activated on C B and C N defects, however, it is not stable on N B and O B defects. The subsequent application in oxidative desulfurization (ODS) reactions proves the O N and C‐doped (C B , C N ) systems to be good choice for sulfocompounds oxidization, especially for dibenzothiophene (DBT). While the B N antisite is not suitable for such aerobic reaction due to the extremely stable B−O * −B species formed during the oxidation process.