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微孔材料是指孔径小于2 nm的多孔材料,被广泛应用于非均相催化、吸附、分离、储气等先进工艺中.按照组成结构分类,由于这些材料在元素组成及结构特征上的多样性,因此原则上能够合成的此类材料数目巨大.仅通过实验手段无法有效地对这些具有潜在应用价值的材料进行研究.随着计算机资源与数值计算方法的迅速发展,理论计算方法研究微孔材料不仅可以提供分子水平上对材料特性的认知,而且可以从微观尺度上揭示实验机理,有利于建立结构与性能的对应关系,从而推动新型微孔材料的设计与开发.综述了近年来针对各种类型微孔材料的理论研究方法及最新的理论研究成果.指出了理论方法在微孔材料研究进程中存在的主要问题、发展前景及今后的研究方向.
Microporous materials refer to porous materials with pore sizes less than 2 nm and are widely used in advanced processes such as heterogeneous catalysis, adsorption, separation, gas storage, etc. According to the compositional structure classification, due to the diversity of elemental composition and structural characteristics of these materials, Therefore, in principle, the number of such materials that can be synthesized is huge, and it is impossible to effectively study these potentially useful materials by experimental means.With the rapid development of computer resources and numerical methods, theoretical computational methods have been used to study micropores Materials can not only provide molecular recognition of material properties at a molecular level, but also reveal the experimental mechanism from a microscopic scale, which is conducive to the establishment of the corresponding relationship between structure and properties, thus promoting the design and development of new microporous materials. The theoretical research methods and the latest theoretical research results of various types of microporous materials.It points out the main problems, development prospects and future research directions of theoretical methods in the research of microporous materials.