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| Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics | |
| Zheng, Mo1,2; Li, Xiaoxia1,2,3; Guo, Li1,2,3; Ge, Wei1,2,3 | |
| 2021-01-21 | |
| Source Publication | ENERGY & FUELS
 |
| ISSN | 0887-0624 |
| Volume | 35Issue:2Pages:1677-1690 |
| Abstract | Taking the unique advantage of large-scale ReaxFF MD simulation in unravelling varied reaction pathways within one simulation, the process of methanol-to-olefin (MTO) was investigated by the combination of high-performance computing and cheminformatics-based reaction analysis. The initial stage model and the indirect pathway model for MTO were constructed to get a more complete scenario of the whole catalyzed process. The obtained dynamic profiles of dominant products, intermediates, and detailed reactions indicate that the MTO processes catalyzed over ZSM-5 with different acidic properties exhibit similar proceeding stages but with significant different pathways. The MTO process catalyzed by hydrated ZSM-5 with Al enhances the methane-formaldehyde route, H and CH3 transfer reactions, and oxidation reactions of surface methoxy species during the direct pathway, leading to CO2 production and CH2O consumption, which is barely taking place at the model catalyzed by zeolite without Al. Semiquantitative reaction networks with conversion ratios for C2H4 and C3H6 generation revealed that the MTO process is a product of multiple pathways with dozens of intermediates. The rich information, especially the comprehensive reaction network obtained from ReaxFF MD simulations would complement the experimental results and those of other theoretical research and be helpful for further development of highly efficient MTO processes. |
| DOI | 10.1021/acs.energyfuels.0c03796 |
| Language | 英语 |
| Funding Project | Strategic Priority Research Program of the Chinese Academy of Sciences[XDA21030700] ; Youth Innovation Promotion Association CAS |
| WOS Research Area | Energy & Fuels ; Engineering |
| WOS Subject | Energy & Fuels ; Engineering, Chemical |
| Funding Organization | Strategic Priority Research Program of the Chinese Academy of Sciences ; Youth Innovation Promotion Association CAS |
| WOS ID | WOS:000613197300063 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/43659 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Zheng, Mo; Li, Xiaoxia |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | Zheng, Mo,Li, Xiaoxia,Guo, Li,et al. Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics[J]. ENERGY & FUELS,2021,35(2):1677-1690. |
| APA | Zheng, Mo,Li, Xiaoxia,Guo, Li,&Ge, Wei.(2021).Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics.ENERGY & FUELS,35(2),1677-1690. |
| MLA | Zheng, Mo,et al."Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics".ENERGY & FUELS 35.2(2021):1677-1690. |
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