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

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 μg⋅g−1) was 2.3 and 2.8 times higher than that of MAM (412.849 μg⋅g−1) and AM (328.652 μg⋅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. [Display omitted] • ZMG-DES exhibited good affinity for ATDs and excellent selectivity for MDMA. • The structure-performance relationship in ATDs adsorption were elucidated. • The adsorption contributions of various functional groups were quantified by theoretical calculation. • H-bond interactions generated by methylenedioxy played key role in the adsorption process. [ABSTRACT FROM AUTHOR]