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 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. ? 2022 Elsevier Inc.

ISSN号：1387-1811

卷、期、页：v 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）,EI（工程索引）

发表期刊名称：Microporous and Mesoporous Materials

通讯作者：Chen, Jingye

第一作者：郑孟林,魏俊之,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：郑孟林,魏俊之,Chen, Jingye,赵亮,曹丽媛,张宇豪,高金森,徐春明，Br?nsted acid properties of hydrodesulfuriaztion catalysts for minimizing the loss of octane number: A DFT and microkinetic study，Microporous and Mesoporous Materials，2022，v 331,

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