Evaluation of the difference in adsorption of amphetamine-type drugs on deep eutectic solvent-functionalized graphene oxide/ZIF-67 composite: Experiment and theoretical calculations

作者全名："Cao, Shurui; Liu, Yujie; Ming, Dewang; Tian, Jie; You, Jiade; Chen, Zhiqiong"

作者地址："[Cao, Shurui; Tian, Jie; You, Jiade] Southwest Univ Polit Sci & Law, Forens Identificat Ctr, Chongqing 401120, Peoples R China; [Cao, Shurui] Southwest Univ Polit Sci & Law, Criminal Invest Law Sch, Chongqing 401120, Peoples R China; [Liu, Yujie; Chen, Zhiqiong] Chongqing Med Univ, Coll Pharm, Chongqing 400016, Peoples R China; [Ming, Dewang] Inspect Tech Ctr Chongqing Customs, Chongqing 400020, 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:001182893300001

JCR分区：Q1

影响因子：7.7

年份：2024

卷号：249

期号：　

开始页：　

结束页：　

文献类型：Article

关键词：Amphetamine-type drugs; Oxygen-containing group; Weak interaction; Quantum chemical theory calculations

摘要："Herein, the capture and separation properties of the deep eutectic solvent-functionalized magnetic graphene oxide/ZIF-67 composite (ZMG-DES) towards amphetamine-type drugs (MDMA, MAM and AM) from water were investigated. Kinetic and isotherm models showed that the adsorption behaviors were monolayer chemisorption. Batch experiment results showed that the maximal adsorption of MDMA (933.652 mu g & sdot;g  1) was 2.3 and 2.8 times higher than that of MAM (412.849 mu g & sdot;g  1) and AM (328.652 mu g & sdot;g  1), respectively, and this superiority remained consistent under varied environmental influences (pH, background ion and humic acid). Theoretical calculations and characterization analyses demonstrated the methylenedioxy group of MDMA led to the highly selective adsorption. Electrostatic potential (ESP) distribution indicated that the methylenedioxy added electron-rich areas and provided more adsorption sites. The Independent Gradient Model (IGMH) quantified the adsorption contribution of the functional groups in each system, which the contribution of the methylenedioxy reached 25.23%, significantly exceeding that of -NH- (18.80%) and benzene ring (20.76%), and proved that the H-bonds formed methylenedioxy enhanced adsorption. Furthermore, the Hirshfeld surface analysis proved that the methylenedioxy and -NH- of MDMA acted as H-bond acceptor and donor, respectively, which synergistically promoted the adsorption. The present study will help us to understand the structure-property relationship between amphetamine-type drugs and ZMG-DES."

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

基金资助正文："The work was supported by the Chongqing Municipal Education Commission of China (Grant No. KJZD-M202200301) ; the Chongqing Municipal Education Commission of China (Grant No. KJZD- K202100301) ; the Chongqing Science and Technology Commission of China (Grant No. cstc2021jcyj-msxmX0715) ; the Southwest University of Political Science and Law, China (Grant No. 2021XZRCXM005) ."