Knowledge Management System Of Institute of process engineering,CAS
| Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites | |
| Zhang, Haolei1,2; Zhao, Mingcan1; Li, Yanping1; Li, Chengxiang1,3; Ge, Wei1,2,4 | |
| 2022-10-01 | |
| Source Publication | CHINESE JOURNAL OF CHEMICAL ENGINEERING
 |
| ISSN | 1004-9541 |
| Volume | 50Pages:254-263 |
| Abstract | The coupling of reaction and diffusion between neighboring active sites in the catalyst pore leads to the spatiotemporal fluctuation in component concentration, which is very important to catalyst performance and hence its optimal design. Molecular dynamics simulation with hard-sphere and pseudo-particle modeling has previously revealed the non-stochastic concentration fluctuation of the reactant/product near isolated active site due to such coupling, using a simple model reaction of A -> B in 2D pores. The topic is further developed in this work by studying the concentration fluctuation due to such coupling between neighboring active sites in 3D pores. Two 3D pore models containing an isolated active site and two adjacent active sites were constructed, respectively. For the isolated site, the concentration fluctuation intensifies for larger pores, but the product yield decreases, and for a given pore size, the product yield reaches a peak at a certain reactant concentration. For two neighboring sites, their distance (d) is found to have little effect on the reaction, but significant to the diffusion. For the same reaction competing at both sites, larger d leads to more efficient diffusion and better overall performance. However, for sequential reactions at the two sites, higher overall performance presents at a smaller d. The results should be helpful to the catalyst design and reaction control in the relevant processes. (C) 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved. |
| Keyword | Molecular dynamics simulation Concentration fluctuation Reaction-diffusion coupling Catalyst |
| DOI | 10.1016/j.cjche.2022.06.023 |
| Language | 英语 |
| WOS Keyword | SKELETAL ISOMERIZATION ; SIMULATION ; CONVERSION ; PORE ; 1-BUTENE ; 2-BUTENE ; H-ZSM-5 ; BIOMASS ; OLEFINS |
| Funding Project | National Natural Science Foundation of China[92034302] ; National Natural Science Foundation of China[22178347] ; Dalian National Laboratory for Clean Energy (DNL) Cooperation Fund, the Chinese Academy of Sciences[DNL201905] ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21030700] ; National Science and Technology Major Project[2017-I-0004-0005] |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Funding Organization | National Natural Science Foundation of China ; Dalian National Laboratory for Clean Energy (DNL) Cooperation Fund, the Chinese Academy of Sciences ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences ; National Science and Technology Major Project |
| WOS ID | WOS:000907280600002 |
| Publisher | CHEMICAL INDUSTRY PRESS CO LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/56453 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Li, Chengxiang; Ge, Wei |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China 4.Chinese Acad Sci, Innovat Acad Green Mfg, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | Zhang, Haolei,Zhao, Mingcan,Li, Yanping,et al. Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites[J]. CHINESE JOURNAL OF CHEMICAL ENGINEERING,2022,50:254-263. |
| APA | Zhang, Haolei,Zhao, Mingcan,Li, Yanping,Li, Chengxiang,&Ge, Wei.(2022).Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites.CHINESE JOURNAL OF CHEMICAL ENGINEERING,50,254-263. |
| MLA | Zhang, Haolei,et al."Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites".CHINESE JOURNAL OF CHEMICAL ENGINEERING 50(2022):254-263. |
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