《Table 7 Diffusion energy barriers (ED) for cyclohexanone and H2O2 in the BEA and MFI zeolites》

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《Environmentally-Friendly Catalytic Oxidation of Cyclohexanone with 30% H_2O_2 Solution: A Comparison Study between Hollow Titanium Silicate and Dealuminated HBEA Zeolites》

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To investigate the impact of mass diffusion in the DHBEA and HTS zeolites catalyzed cyclohexanone oxidation，the diffusion energy barriers of cyclohexanone and H2O2 inside the BEA and MFI topological structures are calculated by the Insight II software[42-44].Here the straight channel along（001）of BEA zeolite，the straight channel along（100），and the zig-zag channel along（010）of the MFI zeolite are selected.As for the cyclohexanone molecule，the diffusion energy barrier（ED）in the straight channel of BEA zeolite is 18.22 kJ/mol，while that in the straight and the zig-zag channels is 105.67 kJ/mol and 137.77 kJ/mol，respectively，as shown in Table7.It is inferred that cyclohexanone molecules can more easily diffuse inside the BEA zeolite than inside the MFI zeolite.Therefore，the DHBEA zeolite shows much higher catalytic activity and reaction speed than that of the HTS zeolite.On the other hand，the diffusion energy barriers of H2O2 molecules in the BEA and MFI zeolites are very close（<10 kJ/mol），which are much lower than those for cyclohexanone molecules.As a result，we can confirm that the diffusion of cyclohexanone inside the MFI zeolite is a rate-dependent parameter for the cyclohexanone oxidation，which is helpful to the deep oxidation reactions，and agrees well with the experimental results.