Chapter 2. Structure Prediction of Porous Materials

Porous materials are especially suited for applications in a broad range of fields, notably in gas storage and separation, but also as electrodes, catalysts and drug delivery vehicles. Porous materials span almost the entire chemical universe, they may be inorganic or organic, crystalline or amorphous, and their structure may have any dimensionality from 0 to 3 dimensions. Computational prediction of porous materials is frequently used where experimental characterisation is inadequate, but increasingly, computational screening of many thousands or even millions of materials is used in order to guide synthetic efforts towards materials with desirable properties. This chapter describes the methods used to computationally predict the structures of porous materials, highlighting some of the many successes of these methods, and also discusses some of the current limitations in the field and posits areas for future development.