金属-有机骨架(metal-organic frameworks,MOFs)是一种通过有机配体连接的新兴多孔材料,在气体储存、药物运输、催化和化学传感等方面存在广泛的应用前景.概述了基于密度泛函理论(density functional the-ory,DFT)与机器学习(machine learning,ML)相结合预测与设计Fe基MOFs的最新研究进展,详细描述了当前主要的Fe基MOFs材料的合成方法,指出了该类材料的晶体结构及配位环境特点.通过将纳米粉体与 Fe 基MOFs材料相结合的方式对Fe基复合材料的合成方法进行概括.总结了 Fe-MOFs 及其复合材料在电催化固氮、吸附、导电、催化等性能的应用,并指出了当前Fe-MOFs 及其复合材料在发展中存在的不足.最后,对 Fe 基MOFs及其复合材料进行总结与展望.
Progress on self-assembly and properties of Fe-based MOFs and their composites
Metal organic frameworks(MOFs)are emerging porous materials connected through organic ligands,which have broad application prospects in gas storage,drug transportation,catalysis,and chemical sensing.This article provides an overview of the prediction and design of Fe based MOFs based on the combination of density functional theory(DFT)and machine learning(ML).It provided a detailed description of the main syn-thetic methods for Fe-based MOFs materials and pointed out the crystal structure and coordination environment characteristics of these materials.The synthesis methods of Fe-MOFs based composites were summarized by combining nano powders.The applications of Fe MOFs and their composite materials in electrocatalytic nitrogen fixation,adsorption,conductivity,catalysis,and other properties were summarized,and the shortcomings in the current development of Fe MOFs and their composite materials were shown.Finally,a summary and out-look on Fe based MOFs and their composite materials were presented.
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