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

作     者：Xiaoxuan Wei Ya Wang Arturo J.Hernndez-Maldonado Zhongfang Chen 

作者机构：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 

出 版 物：《Green Energy & Environment》 (绿色能源与环境（英文版）)

年 卷 期：2017年第2卷第4期

页      面：363-369页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 08[工学] 

基　　金：the Postdoctoral Fellowships Program from the NSF-sponsored Puerto Rico Institute for Functional Nanomaterials under Grant EPS-1002410 support from NSF CREST Phase 2 Grant HRD-1345156 

主　　题：Adsorption mechanism Adsorbent design guidelines Quantum chemical computations Contaminants of emerging concern Zeolite X 

摘      要：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.