内嵌金属纳米颗粒的MOFs材料理论研究综述

A Review of Theoretical Studies on Metal Nanoparticle Confined MOFs

摘要: 金属–有机骨架(Metal-organic frameworks)是由金属离子和有机连接体自组装而成的高度有序的晶体多孔材料。极高的孔隙率、超大的比表面积、可调节的孔径和形状等特点使其在包括催化在内的多个领域都有潜在应用。MOFs材料包覆金属纳米颗粒MNPs (metal nanoparticles)是当前的一个研究热点，负载的金属团簇作为可能的催化活性位点受到了广泛的关注。最近几年在合成和应用MNPs@MOFs材料方面已经取得了很大进展，然而对材料中金属纳米颗粒的几何结构、电子性质及其形成机理仍不清楚，此外对催化反应的微观机理缺乏深入的认识。本文综述了研究MNPs@MOFs材料的理论方法、理论模型和反应机理，为我们提供了结构和性能等方面的重要信息，从而为设计出性能更好的催化剂提供借鉴与指导意义。

Abstract: Metal-organic frameworks (MOFs) are highly ordered crystalline porous material composed of metal ions and organic connectors. Because of its high porosity, large specific surface area, ad-justable pore size and shape, it has a broad application prospect in many fields including catalysis. One of the most promising methods for the catalysis of MOFs materials is to coat metal nanoparti-cles in the pores, which makes the metal clusters supported by MOFs as a potential catalyst. Great progress has been made in the synthesis and application of metal nanoparticles (MNPs) confined MOFs. However, the formation mechanism, electronic properties, and geometric structures of the metal clusters in the MOFs are still unclear. Moreover, comprehensive understanding of the mi-cro-properties of the catalytic reactions is lacking. Therefore, the theoretical methods, catalyst models, and reaction mechanisms for the MNPs@MOFs materials are reviewed in this paper, which provides us with important information in structures and properties, thus providing reference and guidance for the design of catalysts with better performance.