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MoS 2 /montmorillonite (MoS 2 /Mt) composite was successfully synthesized through a simple hydrothermal method, and its adsorption performance for two emerging contaminants-atenolol (ATE) and acebutolol (ACE) was researched. The batch experiments revealed that the adsorption process can be described by the Pseudo-second order model and Langmuir model, and the adsorption capacity of MoS 2 /Mt, MoS 2 and Mt for ATE were 132.08 mg/g, 60.68 mg/g and 74.23 mg/g, for ACE were 113.82 mg/g, 33.01 mg/g and 36.05 mg/g, respectively. Besides, Fourier-transform infrared spectroscopy (FTIR), BET specific surface area measurement and X-ray photoelectron spectroscopy (XPS) were also employed to analyze the adsorption mechanism. Moreover, quantitative molecular surface analysis and weak intermolecular interaction analysis with independent gradient model were combined to probe the microscopic interaction between the adsorbent and adsorbate. The results indicated the interactions included hydrogen bonding and vdW interaction. Mt and MoS 2 interacted more strongly with ATE than ACE, which revealed the reason MoS 2 /Mt, Mt and MoS 2 possessed higher adsorption capacity for ATE., (Copyright © 2021 The Authors. Published by Elsevier Inc. All rights reserved.)