Understanding the structural properties of zeolites for isobutane alkylation based on adsorption/diffusion behaviors

被引：10

作者：

Li, Bihong ^{[1
]}

Huang, Pan ^{[1
]}

Cao, Piao ^{[1
]}

Gao, Weiqun ^{[1
]}

Zheng, Weizhong ^{[1
]}

Lian, Cheng ^{[1
]}

Sun, Weizhen ^{[1
]}

Zhao, Ling ^{[1
,2
]}

机构：

[1] East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

[2] XinJiang Univ, Sch Chem & Chem Engn, Urumqi 830046, Peoples R China

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2022年 / 341卷

基金：

中国国家自然科学基金;

关键词：

Isobutane alkylation; Zeolite; Molecular simulations; Adsorption; Diffusion; MOLECULAR-DYNAMICS SIMULATION; ACID-CATALYZED ALKYLATION; FORCE-FIELD; DIFFUSION-COEFFICIENT; HYDRIDE TRANSFER; SOLID ACIDS; LIQUID; DEACTIVATION; METHANE; ALKANES;

D O I：

10.1016/j.micromeso.2022.112040

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Although zeolites are well-accepted as environmentally friendly catalysts for the isobutane alkylation, the structure-performance relationship between C4 reactants (isobutane and butene) and zeolites is less reported. Herein, the adsorption and diffusion behaviors of C4 reactants on zeolites with different topologies were investigated using configuration bias Monte Carlo (CBMC) and molecular dynamics (MD) simulations under experimental conditions in 348 K and 2.5 MPa. It is revealed that surface area, largest cavity diameter, and pore limiting diameter are the most relevant structural parameters for zeolites to determine the adsorption and diffusion of C4 reactants. In addition, the dimensions of the zeolitic channels can also affect the selectivity of isobutane to butene and the diffusion of C4 reactants, thereby affecting the process of isobutane alkylation reaction. This work can provide a good reference for the design of novel zeolites for isobutane alkylation.

引用

页数：9

共 67 条

[1] Molecular dynamics simulation of benzene diffusion in MOF-5: Importance of lattice dynamics [J].

Amirjalayer, Saeed ;

Tafipolsky, Maxim ;

Schmid, Rochus .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (03) :463-466

[2]

Barlocher Christian, 1996, Database of Zeolite Structures

[3] Loading dependence of the diffusion coefficient of methane in nanoporous materials [J].

Beerdsen, E. ;

Dubbeldam, D. ;

Smit, B. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (45) :22754-22772

[4] MOLECULAR STATISTICAL CALCULATION OF THERMODYNAMIC ADSORPTION CHARACTERISTICS OF ZEOLITES USING ATOM-ATOM APPROXIMATION .1. ADSORPTION OF METHANE BY ZEOLITE NAX [J].

BEZUS, AG ;

KISELEV, AV ;

LOPATKIN, AA ;

DU, PQ .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 :367-379

[5] Understanding the role of sodium during adsorption: A force field for alkanes in sodium-exchanged faujasites [J].

Calero, S ;

Dubbeldam, D ;

Krishna, R ;

Smit, B ;

Vlugt, TJH ;

Denayer, JFM ;

Martens, JA ;

Maesen, TLM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (36) :11377-11386

[6] Understanding the zeolites catalyzed isobutane alkylation based on their topology effects on the reactants adsorption [J].

Cao, Piao ;

Li, Bihong ;

Sun, Weizhen ;

Zhao, Ling .

CHEMICAL ENGINEERING SCIENCE, 2022, 250

[7] The shape selectivity of zeolites in isobutane alkylation: An investigation using CBMC and MD simulations [J].

Cao, Piao ;

Zheng, Weizhong ;

Sun, Weizhen ;

Zhao, Ling .

CHEMICAL ENGINEERING SCIENCE, 2021, 245

[8] Estimation of error in the diffusion coefficient from molecular dynamics simulations [J].

Chitra, R ;

Yashonath, S .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (27) :5437-5445

[9] REACTIONS OF ISOBUTANE WITH BUTENE OVER ZEOLITE CATALYSTS [J].

CHU, YF ;

CHESTER, AW .

ZEOLITES, 1986, 6 (03) :195-200

[10] CHEMISTRY, CATALYSTS, AND PROCESSES FOR ISOPARAFFIN-OLEFIN ALKYLATION - ACTUAL SITUATION AND FUTURE-TRENDS [J].

CORMA, A ;

MARTINEZ, A .

CATALYSIS REVIEWS-SCIENCE AND ENGINEERING, 1993, 35 (04) :483-570

← 1 2 3 4 5 6 7 →