Theoretical Prediction of Interpenetrating Metal- Organic Frameworks

摘要

Metal-organic frameworks (MOFs) are crystalline materials comprising building blocks of inorganic nodes and organic linkers. MOFs offer high permanent porosities, very high surface areas and versatile framework interactions which makes them promising candidates towards various applications such as gas storage [1-3] and separation [4, 5], electrochemistry [6], sensing [7], catalysis [8], and drug delivery [9]. The structural properties of MOFs such as pore size and shape and the chemical environment of the framework can be precisely designed by finding the right combination of building blocks and suitable reaction conditions. An important consideration for the atomically precise design of MOFs is the interpenetration of the framework. Interpenetration is especially observed in MOFs with large void fraction where multiple frameworks interpenetrate each other to form a more thermodynamically favorable and stable product. [10]. In common cases, two, three, or four identical frameworks interpenetrate each other, however, as many as 54 frameworks have been demonstrated to interpenetrate each other [11].