{"title":"Planar Group Functionalization of Quasi-Discrete Pores in Metal–Organic Frameworks for Enhanced Isomeric Separation in Simulated Moving Bed Processes","authors":"Zhe Chu, Jiaqi Li, Fuqiang Chen, Yifeng Cao, Lihang Chen, Feng Zhou, Huixia Ma, Qiwei Yang, Zhiguo Zhang, Kai Qiao, Qilong Ren, Zongbi Bao","doi":"10.1021/acscentsci.4c00876","DOIUrl":null,"url":null,"abstract":"The efficient separation of 4-methyl-1-pentene (4MP1) from its structural isomers is crucial for industrial applications but remains challenging due to the similar physicochemical properties of these compounds. This study introduces a novel strategy using metal–organic frameworks (MOFs), specifically an engineered variant of ZIF-108, which demonstrates remarkable improvements in the thermodynamic and kinetic properties for 4MP1 separation. By substituting the methyl groups in ZIF-8 with planar nitro groups, we achieved a strategic resizing of the pore windows and cavity dimensions in ZIF-108. This adjustment not only enhanced the molecular affinity and selectivity toward 4MP1 but also facilitated a diffusion rate that is 164 times faster than that observed in ZIF-8. These properties significantly elevated the performance of ZIF-108 in simulated moving bed (SMB) processes, achieving up to 96.5% recovery of high-purity 4MP1, outperforming traditional adsorbents. Comprehensive characterization, including density functional theory (DFT) calculations and molecular dynamics (MD) simulations, provided insights into the interactions and the stability of the adsorption process. The findings suggest that the strategic modification of the pore architecture in MOFs holds significant potential for optimizing the separation processes of industrially relevant mixtures.","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":null,"pages":null},"PeriodicalIF":12.7000,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Central Science","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acscentsci.4c00876","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The efficient separation of 4-methyl-1-pentene (4MP1) from its structural isomers is crucial for industrial applications but remains challenging due to the similar physicochemical properties of these compounds. This study introduces a novel strategy using metal–organic frameworks (MOFs), specifically an engineered variant of ZIF-108, which demonstrates remarkable improvements in the thermodynamic and kinetic properties for 4MP1 separation. By substituting the methyl groups in ZIF-8 with planar nitro groups, we achieved a strategic resizing of the pore windows and cavity dimensions in ZIF-108. This adjustment not only enhanced the molecular affinity and selectivity toward 4MP1 but also facilitated a diffusion rate that is 164 times faster than that observed in ZIF-8. These properties significantly elevated the performance of ZIF-108 in simulated moving bed (SMB) processes, achieving up to 96.5% recovery of high-purity 4MP1, outperforming traditional adsorbents. Comprehensive characterization, including density functional theory (DFT) calculations and molecular dynamics (MD) simulations, provided insights into the interactions and the stability of the adsorption process. The findings suggest that the strategic modification of the pore architecture in MOFs holds significant potential for optimizing the separation processes of industrially relevant mixtures.
期刊介绍:
ACS Central Science publishes significant primary reports on research in chemistry and allied fields where chemical approaches are pivotal. As the first fully open-access journal by the American Chemical Society, it covers compelling and important contributions to the broad chemistry and scientific community. "Central science," a term popularized nearly 40 years ago, emphasizes chemistry's central role in connecting physical and life sciences, and fundamental sciences with applied disciplines like medicine and engineering. The journal focuses on exceptional quality articles, addressing advances in fundamental chemistry and interdisciplinary research.