首页|Br?nsted acid properties of hydrodesulfuriaztion catalysts for minimizing the loss of octane number: A DFT and microkinetic study
Br?nsted acid properties of hydrodesulfuriaztion catalysts for minimizing the loss of octane number: A DFT and microkinetic study
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NSTL
Elsevier
? 2022 Elsevier Inc.In order to reduce the loss of octane number during HDS process by enhancing the isomerization ability of HDS catalysts, the catalysis performance of 1-hexene isomerization on different introduced Br?nsted acid are studied based on density functional theory (DFT) and microkinetic method. The influence of acid strength and acid density on the adsorption and reaction of 1-hexene are investigated. There is obviously weaker adsorption strength of thiophene (the representation of sulfide in fluid catalytic cracking gasoline) than 1-hexene on Br?nsted acid, which indicates thiophene hardly affect the 1-hexene isomerization process. The reaction rate of 1-hexene isomerization on strong Br?nsted acid (HZSM-5/Al zeolite) is about 104 times higher than that on weak Br?nsted acid (HZSM-5/B zeolite). The increasing of Br?nsted acid density would bring the slight reduction of acid strength, which makes the 1-hexene isomerization reaction rate is slightly decreased, and the reaction rate on HZSM-5/2Al drops to about 76% of that on HZSM-5/Al. Through comparison, it is found that the reaction rate of 1-hexene isomerization at the strong Br?nsted acid reaction center is about 105 times that of 1-hexene hydrogenation saturation reaction rate at previous reported sulfur vacancy. Thus, it could be theoretically clarified that the introduction of strong Br?nsted acid active centers in the support of HDS catalysts is beneficial to the isomerization of n-olefins, which providing the theoretical guidance to design the catalysts with minimizing octane number loss during the HDS process of FCC gasoline.
NSTL
Elsevier
