摘要：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 Bronsted 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 Bronsted acid, which indicates thiophene hardly affect the 1-hexene isomerization process. The reaction rate of 1-hexene isomerization on strong Bronsted acid (HZSM-5/Al zeolite) is about 10(4) times higher than that on weak Bronsted acid (HZSM-5/B zeolite). The increasing of Bronsted 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 Bronsted acid reaction center is about 10(5) 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 Bronsted 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.

关键字：1-Hexene isomerization; Density functional theory; Acid strength; Acid density; ZSM-5 zeolite

ISSN号：1387-1811

卷、期、页：卷: 331

发表日期：2022-01-01

影响因子：5.454500

期刊分区（SCI为中科院分区）：二区

收录情况：SCIE（科学引文索引网络版）

发表期刊名称：MICROPOROUS AND MESOPOROUS MATERIALS

通讯作者：郑猛,魏俊,陈京业

第一作者：赵亮,曹丽媛,张宇豪,高金森,徐春明

论文类型：期刊论文

论文概要：郑猛,魏俊,陈京业,赵亮,曹丽媛,张宇豪,高金森,徐春明，Bronsted acid properties of hydrodesulfuriaztion catalysts for minimizing the loss of octane number: A DFT and microkinetic study，MICROPOROUS AND MESOPOROUS MATERIALS，2022，卷: 331

论文题目：Bronsted acid properties of hydrodesulfuriaztion catalysts for minimizing the loss of octane number: A DFT and microkinetic study