合成多孔材料吸附水中重金属的研究进展  

Research progress on adsorption of heavy metals in water by synthetic porous materials

作　　者：张家瑞 王玉冰 延卫[1] 李珊珊 ZHANG Jiarui;WANG Yubing;YAN Wei;LI Shanshan(Xi’an Key Laboratory of Solid Waste Recycling and Resource Recovery,Department of Environmental Science and Engineering,Xi’an Jiaotong University,Xi’an,710049,China)

机构地区：[1]西安市固体废物资源再生与循环利用重点实验室,西安交通大学环境工程系,西安710049

出　　处：《环境化学》2023年第9期3090-3102,共13页Environmental Chemistry

基　　金：国家自然科学基金(51978569)资助.

摘　　要：重金属吸附新材料的开发是废水处理技术的一大挑战,合成多孔材料由于高吸附容量、高选择性和结构调控的灵活性受到关注.本文以无机介孔材料、金属有机框架和多孔有机聚合物为代表,介绍了合成多孔材料作为重金属吸附剂研究的最新成果,包括新材料的制备、结构调控的方法和吸附效果.与常用的确定吸附机理的研究方法如傅里叶变换红外光谱(FT-IR)、X射线光电子能谱(XPS)等相比,基于密度泛函理论(density functional theory,DFT)的计算可以更清晰地阐述吸附位点与材料中的官能团或原子之间的关系,己成为当前深入探究吸附机理和解释实验结果的重要手段.本文列举了DFT计算中常用的代表性功能的原理和应用于合成多孔吸附材料研究中的文献实例,包括结构优化、计算结合能、分析吸附剂电子特性、研究分子间相互作用,以期为类似的新材料开发和吸附机理研究提供参考.The development of new materials for heavy metal adsorption is a major challenge for wastewater treatment technology.Synthetic porous materials have attracted much attention due to their high adsorption capacity,high selectivity,and flexibility of structural regulation.Represented by inorganic mesoporous materials,metal-organic frameworks and porous organic polymers,the latest achievements in the research of synthetic porous materials as heavy metal adsorbents are introduced in this paper,including the preparation of new materials,methods of structure regulation and adsorption effects.Compared with the commonly used research methods to determine the adsorption mechanism,such as Fourier transform infrared spectroscopy(FT-IR),X-ray photoelectron spectroscopy(XPS),etc.,the calculation based on density functional theory(DFT)can be more efficient.Clearly expounding the relationship between adsorption sites and functional groups or atoms in materials has become an important means for in-depth exploration of adsorption mechanisms and interpretation of experimental results.This paper lists the principles of representative functions commonly used in DFT calculations and literature examples applied to the study of synthetic porous adsorbents,including structure optimization,calculation of binding energies,analysis of adsorbent electronic properties,and study of intermolecular interactions.Provide reference for new material development and adsorption mechanism research.

关 键 词：多孔材料 重金属吸附 结构调控 DFT计算 

分 类 号：TQ424[化学工程] X703[环境科学与工程—环境工程]