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Hydrogen peroxide(H2O2)as a green oxidant is an important commodity chemical with many applications and it is a great challenge to balance the activity and the selectivity of the catalysts for the direct synthesis of H2O2.Many researches proved that the surface properties of the support influenced the performance of H2O2 synthesis.Based on density functional theory(DFT)calculation,Li et al.proposed that the easier desorption of H2O2 from the Au-Pd surface is responsible for the higher selectivity for H2O2 direct synthesis [1].Similar phenomenon was observed in our previous work that the more facile desorption of H2S from carbon modified TiO2 supported catalyst greatly enhanced the performance of the hydrodesulfurization reaction [2].Therefore,in this study,the effect of interaction between H2O2 and the support on selectivity for direct synthesis of H2O2 were studied using molecular dynamics(MD)simulation.