Computational design of deep eutectic solvent functionalized ZIF-8/biochar with high selectivity for mephedrone: Experimental validation and microscopic mechanism

作者全名："Zhu, Rong; Cao, Shurui; Tian, Jie; Luo, Mengni; You, Jiade; Chen, Zhiqiong"

作者地址："[Zhu, Rong; Chen, Zhiqiong] Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China; [Cao, Shurui; Tian, Jie; Luo, Mengni; You, Jiade] SW Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China; [Cao, Shurui] SW Univ Polit Sci & Law, Criminal Invest Law Sch, Chongqing 401120, Peoples R China"

通信作者："Chen, ZQ (通讯作者)，Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China."

来源：JOURNAL OF CLEANER PRODUCTION

ESI学科分类：ENGINEERING

WOS号：WOS:000983991900001

JCR分区：Q1

影响因子：9.7

年份：2023

卷号：399

期号：　

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结束页：　

文献类型：Article

关键词：Deep eutectic solvent; Selective adsorption; Mephedrone; Density functional theory

摘要："Deep eutectic solvents (DESs), an innovative class of adsorbent modifiers and pore expanders, possessed millions of possible combinations that extend their application in tailor-made designs. According to the structural features of mephedrone (4-methylmethcathinone, 4MMC), a predictive virtual library comprising 20 candidates was designed to guide the screening of DESs using density functional theory (DFT). Then, three types of DESfunctionalized magnetic ZIF-8/shrimp shell biochar (DMZSCs) were successfully synthesized. Batch adsorption experiments and selectivity evaluation experiments consolidated the results of computational prediction. DMZSC-B had a maximum adsorption capacity of 3104.12 mu g g(-1) for 4MMC, and this adsorption process was spontaneous and almost irreversible, with one 4MMC molecule anchored to 1.47 receptor sites. The remarkable adsorption originated from a synergistic coordination between suitable pore size distribution and multiple adsorption sites. DMZSC-B further exhibited a stable adsorption capacity at a wide pH and selective properties for 4MMC in the coexistence of multi-chemicals. A combination of theoretical investigations, characterizations and experiments illustrated that the adsorption mechanisms were governed by pore-filling, hydrogen bonding and p- p interaction. The selective driving forces followed the sequence of p- p interaction > hydrogen bonding interaction and the proportion contribution of the three functional groups of DMZSC-B was aromatic ring > -OH > -COOH."

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