金属—有机骨架材料用于有害大分子去除的理论与实验研究

项目名称： 金属—有机骨架材料用于有害大分子去除的理论与实验研究

项目编号： No.21276008

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 化学工业

项目作者： 刘大欢

作者单位： 北京化工大学

项目金额： 78万元

中文摘要： 过程工业的发展，产生大量对环境有毒有害的大分子物质，大力开展对去除此类物质的研究，将对我国环境、经济的可持续发展产生重要影响。金属-有机骨架材料（MOFs）是近期发展起来的典型纳微结构材料，独特结构及化学多样性使其有望在大分子去除领域发挥重要作用。但目前针对于MOF分离性能的研究主要还集中于气体小分子体系，对于分离大分子的应用基础研究还十分缺乏。本项目拟采取自下而上"bottom-to-up"的思路，以脱除对环境有毒有害大分子体系为应用导向，以骨架材料结构单元、客体分子的微观本质为出发点，用多尺度计算，结合实验，确定构效关系，进行分子设计和筛选，确定并合成热力学和动力学性能好的改性材料。本项目研究的重点是MOF材料较传统多孔材料的优势-结构特性，且分离系MOFs可能最先实现应用的领域之一，这对促进MOF的基础研究和在化工中的应用，以及有效去除有害物质的新技术储备，均具有重要意义。

中文关键词： 金属-有机骨架材料；构效关系；分离；计算化学；实验

英文摘要： With the development of process industry, more and more large environmental toxic and hazardous molecules are produced. Thus, it is of great importance to study the removal of these substances for the sustainable development of our environment and economy. Metal-organic framework (MOF) is a typical class of nano/microporous materials emerged recently, showing promising application in the storage and capture of large molecules because of their unique structure and chemical diversity. However, the current research in the field of separation using MOFs is mainly focused on gas molecules, compared to the scarce works on large molecules. Aiming to this specific application, bottom-to-up study will be performed in this program to discuss the microscopic interaction mechanism between second building units of MOFs and guest molecules.The structure-property relationship will be built using multiscale computational method in combination with experiments, which is the basis for the molecular design and synthesis of materials with good performance from both thermodynamic and kinetic point of views. The focus of this program is the structural characteristics of MOFs, which is the unique properties compared to the traditional porous materials, and separation is one of the fields that first application of MOFs may be applied.

英文关键词： metal-organic frameworks；structure-property relationship；separation；computational chemistry；experiment