Norma Tiempos-Flores, Oscar I. Arillo-Flores, Eugenio Hernández-Fernández, Victor M. Ovando-Medina, Marco A. Garza Navarro, Sandra Pioquinto-Garcia, Nancy Elizabeth Dávila Guzmán
{"title":"Unveiling the Impact of Enhanced Hydrophobicity of ZIF-71 on Butanol Purification: Insights from Experimental and Molecular Simulations","authors":"Norma Tiempos-Flores, Oscar I. Arillo-Flores, Eugenio Hernández-Fernández, Victor M. Ovando-Medina, Marco A. Garza Navarro, Sandra Pioquinto-Garcia, Nancy Elizabeth Dávila Guzmán","doi":"10.1039/d4dt02485k","DOIUrl":null,"url":null,"abstract":"Biofuels offer significant potential for reducing carbon emissions and enhancing energy sustainability, but their efficient purification remains a significant challenge. In this study, the performance of a hydrophobic zeolitic imidazolate framework, ZIF-71(ClBr)-SE, in the adsorptive separation of butanol from single- and ternary-component systems (acetone, butanol, and ethanol) was investigated and compared with ZIF-8 and ZIF-71. Physicochemical characterization techniques, including XRD, SEM, BET, TGA, and DVS, confirmed that the modified ZIF-71 is hydrophobic, isostructural with ZIF-71, and has a higher surface area. Adsorption tests in aqueous solutions revealed that ZIF-71(ClBr)-SE unexpectedly showed a higher affinity for acetone over butanol. DFT molecular simulations provided insights into solute-ZIF interactions, highlighting preferential sites for ZIF interaction.","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":"53 1","pages":""},"PeriodicalIF":4.3000,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Electronic Materials","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4dt02485k","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
引用次数: 0
Abstract
Biofuels offer significant potential for reducing carbon emissions and enhancing energy sustainability, but their efficient purification remains a significant challenge. In this study, the performance of a hydrophobic zeolitic imidazolate framework, ZIF-71(ClBr)-SE, in the adsorptive separation of butanol from single- and ternary-component systems (acetone, butanol, and ethanol) was investigated and compared with ZIF-8 and ZIF-71. Physicochemical characterization techniques, including XRD, SEM, BET, TGA, and DVS, confirmed that the modified ZIF-71 is hydrophobic, isostructural with ZIF-71, and has a higher surface area. Adsorption tests in aqueous solutions revealed that ZIF-71(ClBr)-SE unexpectedly showed a higher affinity for acetone over butanol. DFT molecular simulations provided insights into solute-ZIF interactions, highlighting preferential sites for ZIF interaction.