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guidelines for rational design of high-performance absorbents:A case study of zeolite adsorbents for emerging pollutants in water

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Green Energy & Environment 2017年第4期2卷 363-369页

作者： Xiaoxuan Wei Ya Wang Arturo J.Hernndez-Maldonado Zhongfang Chen Department of Chemistry Institute for Functional Nanomaterials University of Puerto Rico Rio Piedras Campus Department of Chemical Engineering Institute for Functional Nanomaterials University of Puerto Rico Mayagüez Campus

Rational design is important to achieve high-performance sorbents used to remove the contaminants of emerging concern(CECs) from ***, 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/M^(n+)-zeolite X(Si/Al=1,M^(n+)=Cu^(2+) and Ni^(2+)) 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 M^(n+)-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 M^(n+)-zeolite X, and their interactions with M^(n+)-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 M^(n+)-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.

关键词： Adsorption mechanism adsorbent design guidelines Quantum chemical computations Contaminants of emerging concern Zeolite X

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