Insights into the Reaction of 1-Butene Catalytic Cracking in HZSM-5 from First-Principles: Reaction Mechanism and Microkinetics Research

被引：7

作者：

Wei, Jun ^{[1
]}

Zheng, Meng ^{[1
]}

Chen, Dongdong ^{[1
]}

Wei, Chenhao ^{[1
]}

Bai, Yuen ^{[1
]}

Zhao, Liang ^{[1
]}

Gao, Jinsen ^{[1
]}

Xu, Chunming ^{[1
]}

机构：

[1] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2022年 / 61卷 / 16期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; TO-OLEFINS CONVERSION; SKELETAL ISOMERIZATION; AB-INITIO; PROPYLENE PRODUCTION; CRYSTAL-STRUCTURE; ZSM-5; ZEOLITES; ACID STRENGTH; BUTENE; PROPENE;

D O I：

10.1021/acs.iecr.2c00045

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

In this study, the mechanism and microkinetics of 1-butenecatalytic cracking were investigated. Based on the calculation results of thefull reaction, the optimal paths for 1-butene isomerization anddimerization-cracking were clarified, and a new aromatization mechanismis proposed. In addition, the effect of reaction temperature variation onthe product distribution was clarified. Limited by the amount of 1-buteneadsorbed, increasing the temperature will gradually change the rate-determining step of the system and have negative effects on the reactionrate. In the temperature range suitable for the production of ethylene andpropylene, this effect becomes very significant. Therefore, appropriatelyincreasing the number of Bronsted acid sites in the catalyst to ensure highadsorption amount of 1-butene at high temperatures is an effective way toimprove the production of ethylene and propylene in catalytic cracking ofbutene

引用

页码：5429 / 5441

页数：13

共 42 条

[1] Ethene and butene oligomerization over isostructural H-SAPO-5 and H-SSZ-24: Kinetics and mechanism [J].

Ahoba-Sam, Christian ;

Erichsen, Marius Westgrd ;

Olsbye, Unni .

CHINESE JOURNAL OF CATALYSIS, 2019, 40 (11) :1766-1777

[2] DFT investigation of alkoxide formation from olefins in H-ZSM-5 [J].

Bhan, A ;

Joshi, YV ;

Delgass, WN ;

Thomson, KT .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (38) :10476-10487

[3] Mechanistic considerations in acid-catalyzed cracking of olefins [J].

Buchanan, JS ;

Santiesteban, JG ;

Haag, WO .

JOURNAL OF CATALYSIS, 1996, 158 (01) :279-287

[4] Micro- and macro-kinetics: their relationship in heterogeneous catalysis [J].

Campbell, Charles T. .

TOPICS IN CATALYSIS, 1994, 1 (3-4) :353-366

[5] Finding the rate-determining step in a mechanism - Comparing DeDonder relations with the "degree of rate control" [J].

Campbell, CT .

JOURNAL OF CATALYSIS, 2001, 204 (02) :520-524

[6] Stable single-unit-cell nanosheets of zeolite MFI as active and long-lived catalysts [J].

Choi, Minkee ;

Na, Kyungsu ;

Kim, Jeongnam ;

Sakamoto, Yasuhiro ;

Terasaki, Osamu ;

Ryoo, Ryong .

NATURE, 2009, 461 (7261) :246-U120

[7] Mechanism of n-butene skeletal isomerization over HFER zeolites:: a new proposal [J].

de Ménorval, B ;

Ayrault, P ;

Gnep, NS ;

Guisnet, M .

JOURNAL OF CATALYSIS, 2005, 230 (01) :38-51

[8] Intensifying Propylene Production by 1-Butene Transformation on a K Modified HZSM-5 Zeolite-Catalyst [J].

Epelde, Eva ;

Gayubo, Ana G. ;

Olazar, Martin ;

Bilbao, Javier ;

Aguayo, Andres T. .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2014, 53 (12) :4614-4622

[9] Butene Isomerization and Double-Bond Migration on the H-ZSM-5 Outer Surface: A Density Functional Theory Study [J].

Ferrante, Francesco ;

Rubino, Teresa ;

Duca, Dario .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (30) :14862-14868

[10] The Optimally Performing Fischer-Tropsch Catalyst [J].

Filot, Ivo A. W. ;

van Santen, Rutger A. ;

Hensen, Emiel J. M. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 53 (47) :12746-12750

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