基于配体光生电荷的可见光响应MOFs材料设计合成与性质研究

项目名称： 基于配体光生电荷的可见光响应MOFs材料设计合成与性质研究

项目编号： No.21473024

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： 邢宏珠

作者单位： 东北师范大学

项目金额： 85万元

中文摘要： 金属有机骨架材料（Metal-Organic Frameworks, MOFs）具有合成灵活、结构多样、比表面积大、易功能化等特点，在储能、吸附、催化、主客体化学等方面的潜在应用而受到广泛的关注。太阳能是人类可直接利用的再生清洁能源，具有低成本、无污染的优点，利用太阳能对于当前亟待解决的新能源需求及环境保护等问题具有重要意义。如何使MOFs材料在可见光激发下产生光生电荷从而实现对太阳能的利用，将是MOFs材料研究者们面临的新问题，也极具挑战性。本课题拟从具有优异光电性质的有机小分子为起始原料，以功能为导向，在量子化学计算指导下精心设计合成具有可见光光生电荷性质的有机配体，通过适当的晶体生长方法合成新型金属有机骨架材料。期望获得系列具有较高稳定性的可见光光生电荷性质MOFs材料，研究材料光生电荷机理、主客体相互作用下的界面电荷迁移过程，探索材料可见光光催化和光伏性能。

中文关键词： 金属有机骨架材料；光生电荷；设计合成；可见光催化；光电性质

英文摘要： Metal-organic frameworks (MOFs) materials have received much attention due to their unique features of versatile structures, large surface area, the great flexibility of syntheses and the feasible accessibility of multiple functionalities, as well as their wide-range potential applications for energy storage, gas storage, host-guest chemistry, catalysis and so on. Solar energy is the most abundant renewable energy which can be used directly without any environmental pollutant, therefore the use of solar energy is an effect way to fulfill the energy need and environmental concern. It is a great challenge for researchers to convert sunlight directly into electrical and chemical energy by using MOFs materials. This proposal is expected to synthesize novel porous MOFs with charge photogeneration phenomenon which is the basis of natural photosynthesis and photovoltaic effect. In order to achieve this goal, we propose that such MOFs materials can be synthesized by using rationally designed organic ligand with charge photogeneration property. The ligands with desired function will be synthesized from organic molecules showing excellent photoelectric properties, and the visible light absorption can be calculated predictably by quantum chemical calculation which would increase the rationality and feasibility of the study. Novel MOFs with ligand-based charge generation would be synthesized by coordination interaction between inorganic metal ions and the designed ligands. Moreover, the porosity of the MOFs structures would facilitates the guest molecules loading where the host-guest chemistry concerning electrical interaction between ligand and guest molecules would be carried out. Furthermore, the visible-light photocatalytic properties and photovoltaic behavior could be modulated by various MOFs, supporting more understanding between the structures and properties. We particularly expect that several MOFs show special catalytic activation and high photovoltaic properties could be prepared. In summary, we expected that more useful information could be obtained by the implementation of this proposal, which would help for rational design of such functional mateirals and understanding the charge photogeneration in MOFs.

英文关键词： MOFs;Charge photogeneration;Visible-light photocatalysis;Charge transfer;Photoelectric materials