Hydrogen peroxide (HO) decomposition mechanism and its oxidative desulfurization activity on hexagonal boron nitride monolayer (h-BN) have been explored by density functional theory (DFT) at M06-2X/6-311 + G (d,p) level. A cluster model which contains seven rings has been constructed to simulate the h-BN surface. It is found that 7 possible species will be generated after the decomposition of HO. Among them, 2H*+O* and 2H*+2O* are relatively unstable while other species, such as HOO*+H*, HO*+HO*, H*+HO + O*, HO*+O* are relatively stable and may exist in the current system. In addition, 4 decomposition pathways have been explored. Results show that the HO* will first undergo an O-H bond break (HOO*+H*), then the HO-O bond decomposes into H*+HO*+O* (Pathway (b)). By considering the concentration and activation energy together, the HO*+O* is proposed to be the most possible active species for oxidative desulfurization due to the relative higher concentration and lower activation energy.
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