Rational design is important to achieve high-performance sorbents used to remove the contaminants of emerging conce (CECs) from water. However, it is hard to propose effective design guidelines due to the lack of a clear understanding of the interaction mechanisms. By means of systematic quantum chemical computations, as a case study, we investigated the interactions between zeolite X/Mn+-zeolite X (Si/Al = 1, Mn+ = Cu2+ and Ni2+) and three commonly used CECs (namely salicylic acid, carbamazepine and ciprofloxacin) in water to clarify the adsorption mechanisms. Our computations found that anionic salicylic acid cannot be adsorbed by neither zeolite X nor Mn+-zeolite X in neutral water due to the high electrostatic repulsion. In comparison, carbamazepine and ciprofloxacin have favorable binding energies with both zeolite X and Mn+-zeolite X, and their interactions with Mn+-zeolite X are stronger due to the joint effects of H-bond, metal complexation and electrostatic interaction. The adsorption loading of ciprofloxacin, which has a large molecular size, on Mn+-zeolite X is limited due to the steric hindrance. In general, steric hindrance, electrostatic interaction, H-bond and metal complexation are dominant factors for the examined systems in this study. Thus, for the design of high-performance absorbing materials, we should fully consider the molecular properties of pollutants (molecular size, surface electrostatic potential and atomic type, etc.), and properly enhance the favorable effects and avoid the unfavorable factors as much as possible under the guidance of the interaction mechanisms.