Deep insight into selective adsorption behavior and mechanism of novel deep eutectic solvent functionalized bio-sorbent towards methcathinone: Experiments and DFT calculation

作者全名："Cao, Shurui; Huang, Jing; Tian, Jie; Liu, Zhenghong; Su, Hongtao; Chen, Zhiqiong"

作者地址："[Cao, Shurui; Tian, Jie; Liu, Zhenghong; Su, Hongtao] Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China; [Cao, Shurui] Southwest Univ Polit Sci & Law, Criminal Invest Sch, Chongqing 401120, Peoples R China; [Huang, Jing; Chen, Zhiqiong] Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China"

通信作者："Cao, SR (通讯作者)，Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China."

来源：ENVIRONMENTAL RESEARCH

ESI学科分类：ENVIRONMENT/ECOLOGY

WOS号：WOS:000967710800001

JCR分区：Q1

影响因子：7.7

年份：2023

卷号：227

期号：　

开始页：　

结束页：　

文献类型：Article

关键词：Deep eutectic solvent; Methcathinone; Adsorption selectivity; DFT calculation

摘要："This work designed and synthesized novelly selective, highly efficient and friendly environmental biochar nanomaterial (ZMBC@ChCl-EG) by screening suitable deep eutectic solvent (DES) as the functional monomer via Density Functional Theory (DFT). The prepared ZMBC@ChCl-EG achieved the highly efficient adsorption of methcathinone (MC) and exhibited excellent selectivity as well as good reusability. Selectivity analysis concluded that the distribution coefficient value (K-D) of ZMBC@ChCl-EG towards MC was 3.247 L/g, which was about 3 times higher than that of ZMBC, corresponding to stronger selective adsorption capacity. The studies of isothermal and kinetics indicated that ZMBC@ChCl-EG had an excellent adsorption capacity towards MC and the adsorption was mainly chemically controlled. In addition, DFT was used to calculate the binding energies between MC and each component. The binding energies were -10.57 kcal/mol for ChCl-EG/MC, -3.15 similar to-9.51 kcal/mol for BCs/MC, -2.33 kcal/mol for ZIF-8/MC, respectively, suggesting that DES played a major role in enhancing methcathinone adsorption. Lastly, the adsorption mechanisms were revealed by variables experiment combined with characterizations and DFT calculation. The main mechanisms were hydrogen bonding and pi-pi interaction."

基金机构："Chongqing Science and Technology Commission of China [cstc2021jcyj-msxmX0715]; Chongqing Municipal Education Commission of China [KJZD- M202200301, KJZD-K202100301, KJCXZD2020016]; Science and Technology Bureau of Yubei District, Chongqing, China; Southwest University of Political Science and Law, China [2021-XZRCXM005]"

基金资助正文："The study was financially supported by the Chongqing Science and Technology Commission of China (cstc2021jcyj-msxmX0715) ; the Chongqing Municipal Education Commission of China (KJZD- M202200301, KJZD-K202100301 and KJCXZD2020016) ; the Science and Technology Bureau of Yubei District, Chongqing, China (2021 (Agricultural Cooperative) 13) ; the Southwest University of Political Science and Law, China (2021-XZRCXM005) ."