Computational structure characterization tools for the era of material informatics

Abstract

Current advances in synthesis of new porous materials outpace our ability to test them in real adsorption applications. This situation is particularly evident in the area of metal-organics frameworks (MOFs), where hundreds of new MOFs are reported every year and the number of possible MOFs is virtually infinite. How to make sense out of this vast number of existing and possible structures?

In this article, we will review the application of computational structure characterization tools for systematic description and classification of porous materials and their adsorption properties. Using examples from recent research in our groups and others, we will discuss how the information obtained from computational characterization can be used in screening protocols to identify the most promising materials for a specific application before any costly and time consuming experimental effort is committed. We will finally touch upon the need for the tools to systematically organize the information generated in computational studies. These tools combined with the recent impressive advances in synthesis of porous materials may fundamentally change the way we approach material discovery, starting the era of material informatics. (C) 2014 Elsevier Ltd. All rights reserved.