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Influences of the confinement effect and acid strength of zeolite on the mechanisms of Methanol-to-Olefins conversion over H-ZSM-5: A theoretical study of alkenes-based cycle
Zhang, Wenna1,3; Chu, Yueying2; Wei, Yingxu1; Yi, Xianfeng2,3; Xu, Shutao1; Huang, Jindou1; Zhang, Mozhi1,3; Zheng, Anmin2; Deng, Feng2; Liu, Zhongmin1
KeywordMethanol-to-olefins Conversion Zeolite Catalysts Reaction Mechanism Confinement Effect Acid Strength Density Functional Theory
Source PublicationMICROPOROUS AND MESOPOROUS MATERIALS
2016-09-01
ISSN1387-1811
DOI10.1016/j.micromeso.2016.05.029
Volume231Pages:216-229
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordCATALYZED METHYLATION REACTIONS ; HYDROCARBON POOL MECHANISM ; CO-REACTION ; ISOMORPHOUS SUBSTITUTION ; SHAPE-SELECTIVITY ; DIMETHYL ETHER ; CARBENIUM IONS ; ZSM-5 ZEOLITE ; CRACKING ; KINETICS
AbstractMethanol-to-Olefins (MTO) conversion over acidic zeolite catalysts has become the most important non petrochemical route for the production of light olefins. The 'dual-cycle' mechanism (i.e., alkenes-based cycle and aromatics-based cycle) over H-ZSM-5 zeolite has been generally accepted for olefins generation from methanol conversion. However, the relationship between the catalytic performance and the confinement effect/acid strength of the catalyst is still unclear. Herein, the methylation, isomerization and cracking processes involved in the alkenes-based cycle are discussed in-depth by density functional theory (DFT) calculations. The calculation results predicted that the transition states can be considerably stabilized by the van der Waals (vdW) interactions from the zeolite framework, resulting in the reduction of the activation barriers. And acid strength can also enhance the reaction activities. However, the catalytic reactivity of all elementary steps in the alkenes-based cycle can be improved at a different degree with increasing the acid strength. In addition, the ethene formation, transformation and the precursor of ethene formation need higher energy. And increasing acid strength can sharply decrease the activation barriers of ethene formation of cracking reaction, indicating that ethene formation may need strong acid strength. (C) 2016 Elsevier Inc. All rights reserved.
Language英语
WOS IDWOS:000379705800024
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170421
Collection中国科学院大连化学物理研究所
Corresponding AuthorZheng, Anmin; Liu, Zhongmin
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, iChEM Collaborat Innovat Ctr Chem Energy Mat, Natl Engn Lab Methanol Olefins,Dalian Natl Lab Cl, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Inst Phys & Math, Natl Ctr Magnet Resonance Wuhan, State Key Lab Magnet Resonance & Atom Mol Phys, Wuhan 430071, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Wenna,Chu, Yueying,Wei, Yingxu,et al. Influences of the confinement effect and acid strength of zeolite on the mechanisms of Methanol-to-Olefins conversion over H-ZSM-5: A theoretical study of alkenes-based cycle[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2016,231:216-229.
APA Zhang, Wenna.,Chu, Yueying.,Wei, Yingxu.,Yi, Xianfeng.,Xu, Shutao.,...&Liu, Zhongmin.(2016).Influences of the confinement effect and acid strength of zeolite on the mechanisms of Methanol-to-Olefins conversion over H-ZSM-5: A theoretical study of alkenes-based cycle.MICROPOROUS AND MESOPOROUS MATERIALS,231,216-229.
MLA Zhang, Wenna,et al."Influences of the confinement effect and acid strength of zeolite on the mechanisms of Methanol-to-Olefins conversion over H-ZSM-5: A theoretical study of alkenes-based cycle".MICROPOROUS AND MESOPOROUS MATERIALS 231(2016):216-229.
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