【摘要】 金属-有机骨架材料(metal-organic frameworks,MOF)由于具有高比表面积、大孔隙率、功能性孔道结构以及种类多样性等特征,在储气、分离、催化、载药和光学等领域受到重视。其中,制备纯MOF膜或基于MOF的混合基质膜(mixed matrix membranes,MMMs)并用于气体分离,被认为具有潜在的应用前景。目前为止,实验合成的MOF材料种类已有两万种,为了快速筛选出合适的MOF材料作为膜材料,计算化学的方法可以极大地缩减MOF膜的研究周期,并有助于指导实验合成高效膜分离材料。本文分别从计算和实验两方面介绍了MOF膜在气体分离中的研究进展,分析表明,MOF膜的研究总体上向功能性更强、稳定性更高的方向发展,但是利用计算方法建立MOF膜的构效关系还存在一定的难度。因此,建立MOF膜的结构与性能表征的新概念、新方法,并利用MOF膜的结构-性能关系指导实验合成高稳定性、低成本的膜材料将是未来MOF膜的发展方向。更多还原

【Abstract】 Metal-organic frameworks(MOF) have potential applications in gas storage,separation,catalysis,drug delivery and optical devices due to their large surface area and free volume,adjustable pore surface and various structures. Among them, gas separation using MOF membranes and MOF-based mixed-matrix membranes(MMM) is considered as one of the most promising applications. So far,a large number of MOF have been synthesized in experiment. Computational chemistry,as a complement to experimental study,provides a convenient approach to screen the MOF candidates in a large scale and shortens the design and research period. This paper reviewed recent research progress in computational and experimental works on MOF-based membranes,which are mainly focused on the development of membranes with more abundant functionality and higher stability. However,it is still a great challenge to build the structure-property relationship using the computational chemistry method. Therefore,more efforts should be made to develop new concepts and methods to estimate the structure and performance of MOF membranes,and then to design membrane materials with high stability and low cost in the future.更多还原