Research on the Mechanism of Hydrogen Peroxide Synthesis from Oxygen and Water on a Boron Nitride Surface at Room Temperature

At ambient conditions, boron nitride (BN) is incapable of catalyzing the liquid-phase synthesis of hydrogen peroxide from oxygen and water. However, experiments have demonstrated that friction can significantly enhance the efficiency of this reaction. Under certain experimental conditions, the yield of hydrogen peroxide reached 8374.58 μmol/L/g. This study utilizes density functional theory (DFT) and associated experimental calculations to investigate the mechanism by which oxygen is reduced in water to form hydrogen peroxide. The application of frictional force enables the continuous generation of a substantial amount of hydrogen ions and superoxide radicals, thus facilitating the reaction. The process primarily proceeds through two pathways: O2 → •O2– → •OOH → H2O2 and O2 + 2q– + 2H+ → H2O2.