植入金属基团调控MOF磁性和催化性能的计算与实验研究

项目名称： 植入金属基团调控MOF磁性和催化性能的计算与实验研究

项目编号： No.11274323

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 张秋菊

作者单位： 中国科学院宁波材料技术与工程研究所

项目金额： 95万元

中文摘要： 设计和开发具有各种物理化学功能的功能材料是发展新材料领域的核心，而掺杂功能基团是调控功能材料不同性能的最有效方法之一。近两年来，过渡金属基团被成功植入MOF结构中合成了杂化MOF材料，使其诸多物理化学性能得到了改变。然而，目前的研究主要集中在对MOF光催化活性的提高，而关于植入过渡金属基团如何调控MOF磁性和化学催化活性的相关研究目前还鲜有报道，这也严重滞缓了对MOF材料其它潜在特殊功能的开发和应用。鉴于理论设计结合实验制备在探测新材料结构和性能方面的高效性，本项目拟采用基于第一性原理的计算方法进行一系列过渡金属基团植入MOF材料的结构设计、磁性调控机制分析和CO2催化性能测试研究，从而筛选合适的植入方法和具有优异调控磁性和CO2催化性的金属基团以及MOF结构，设计前驱体分子进行实验制备和性能分析，从而揭示金属基团调控MOF性能的内在规律，获得若干具有独特磁性和催化性能的功能MOF材料。

中文关键词： 功能材料；金属有机骨架；杂化金属位点；催化；磁性

英文摘要： Design and exploitation of various functional materials is the major area in developing new materials, and one of the effective methods to produce new funcitonal materials Incorperating functional groups is one of the effective methods of producing functional materials. Recently, transitional metal (TM) groups were successfully incorperated into Metal-organic frameworks (MOFs) to synthesize hybrid MOFs. However, the current studies mainly focus on improving its photocatalytic activities while few studies focus on how the TM groups affect the magnetism and other catalytic properties, which significantly precludes MOFs' other potential applications. Owning to the high efficiency of combining theoretical design and experimental preparation in developing new materials, we wil carry out a series of TM groups incorperated into MOFs to design the crystal structures and analyze their magnetism and CO2 activation. Based on these results, some MOFs and TM groups with excellent abilities of tuning magnetism and CO2 activation will be selected to design appropriate precursors for experimental preparation and performance analysis. Our stuy is aimed to reveal the nature of TM group tuning the various funcitions in MOFs, and finally achieve a series of multi-functional MOFs with excellent magnetism and catalytic properties.

英文关键词： Functional Materials；MOF；Magnetism；Catalysis；Hybrid metal node