Mechanistic insight into the catalytic cracking mechanism of ?-olefin on H-Y zeolite: A DFT study

被引：9
|
作者：
Dong, Xiuqin
Cheng, Jie
Liu, Chang
Wang, Lingtao
机构：
[1] Tianjin Univ, Key Lab Green Chem Technol, Minist Educ, R&D Ctr Petrochem Technol, Tianjin 300072, Peoples R China
[2] Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Tianjin 300072, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1198卷
关键词：
Fischer-Tropsch synthesis; H-Y zeolite; -olefin; DFT; FISCHER-TROPSCH SYNTHESIS; MIDDLE ISOPARAFFINS; CAPSULE CATALYSTS; ISO-PARAFFINS; SELECTIVITY; PD/BETA;
D O I：
10.1016/j.comptc.2021.113183
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In the bifunctional catalyst for Fischer-Tropsch synthesis, the distribution of products in the secondary catalytic reaction of intermediate products is affected by the Br?nsted acid sites in zeolites. Linear ?-olefins are the intermediates of Fischer-Tropsch synthesis. In this work, density functional theory (DFT) calculation was carried out to understand further Br?nsted Acid Sites? mechanism in the secondary reaction of Fischer-Tropsch synthesis. The adsorption energy of linear ?-olefins on H-Y zeolite decreased with the increase of the carbon chain. Besides, four essential reactions were simulated by the DFT method. The four elementary reactions? energy barriers are: ? bond-breaking reaction > skeleton isomerization reaction > intramolecular hydrogen transfer reaction > protonation reaction. Then, a complete reaction network of straight-chain ?-Nonylene on H-Y zeolite was designed. The ? bond-breaking reaction is a key step to determine the type and distribution of products.
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页数：12
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