▎ 摘　　要

Exploring the structure-dependent adsorption mechanism of contaminants in wastewater is beneficial to high-efficiency adsorbents design and environmental remediation. In this study, emerging porous material of zeolitic imidazolate framework-67 (ZIF-67) has been modified by the magnetic graphene oxide-polydopamine nanohybrid (mGOP) to obtain three-dimensional ZIF-67/mGOP through an in-situ growth strategy, which was applied to adsorb 3,4-methylenedioxymethamphetamine (MDMA, "ecstasy") in wastewater. A combination of characterizations, experiments (pH, humic acid and ion strength effect) and quantum chemical calculations revealed the microscopic adsorption mechanism involves each single component, of which the hydrogen bond (O/N center dot center dot center dot H-O) and pi-pi electron donor acceptor (pi-pi EDA) interactions of mGOP endowed favourable adsorption of ZIF-67/mGOP, and mechanisms of the pore filling and Co-O chelation of ZIF-67 played synergistic effect. Such nanocomposite as a ZIFs-based adsorbent exhibited ultra-high porosity (total pore volume = 0.4033 cm(3)/g) and specific surface area (995.22 m(2)/g), revealed the heterogeneity and multilayer adsorption properties, and obtained a theoretical maximum adsorption capacity of 159.845 mu g/g which higher than that of mZIF-67 alone. Overall, this work provided an effective strategy for rationally modulate ZIFs-based composites and exploration of adsorption mechanism. (c) 2023 Elsevier B.V. All rights reserved.