多孔配位聚合物的吸附机理研究

项目名称： 多孔配位聚合物的吸附机理研究

项目编号： No.21473260

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 张杰鹏

作者单位： 中山大学

项目金额： 95万元

中文摘要： 多孔配位聚合物是化学和材料科学研究的热点，其丰富多样、易于调控、高度有序的周期性结构有利于阐明其吸附机理并设计合成性能更好的新材料。但是，目前相关研究还主要集中在新化合物的合成与基本性能表征，对吸附过程的机理研究还比较初步并遇到了很多困难。有鉴于此，本项目将通过原位X射线单晶/粉末衍射结构分析和原位红外/拉曼/荧光光谱分析以获得配位聚合物吸附过程的吸附位点、吸附顺序、吸附强度、主体框架和客体分子各自的结构变化与能量变化信息，同时以量子力学、分子力学和分子动力学对相关过程进行计算机模拟并进一步获得框架能量、晶体外表面吸附和客体扩散与运动等信息，深入阐明相关材料的吸附机理和构效关系。在此基础上，还将根据这些实验测试和理论分析所得到的结果，设计合成一些具有独特结构和吸附储存、分离和传感性能的新型配位聚合物多孔材料，探讨其器件化和实用化。

中文关键词： 晶体结构；多孔材料；配位聚合物；吸附分离；超分子化学

英文摘要： As a topical research area in chemistry and materials science, porous coordination polymers are diversified, tailorable, and highly ordered periodic structures being beneficial for understanding their structure-property relationship for designing and synthesizing new and better materials. However, researchers are still mainly focusing on the synthesis and characterization of their basic properities. Mechanism studies on the adsorption processes of these materials are still very preliminary. According to these issues, this project will use in situ X-ray single-crystal/powder diffraction and infrared/Raman/fluoresence spectroscopy to elucidate the adsorption site, adsorption sequence, adsorption strength, and the structure and energy alterations of the host framework and guest molecules. Meanwhile, information about the framework energy, adsorption on the outer crystal surface, and difusion and motion of guest molecules will be obtained by computer simulations based on quantum mechanics, molecular mechanics, and molecular dynamics theories, which will give an indepth understanding of the structure-property relationship and adsorption mechanism. Also, based on these knowledge, new porous coordination polymers with unique structures and storage, separation, and sensing properties will be designed and synthesized for making devices for practical applications.

英文关键词： crystal structure;porous materials;coordination polymer;adsorption and separation;supramolecular chemistry