Recent advances in understanding the structure and reactivity of clays using electronic structure calculations

Clays are layer-type aluminosilicate minerals. Being similar in chemistry to zeolites, they are often used as solid acid catalysts and sorbents, but have found a range of other applications, in particular, as a component of hybrid materials. In this article, we review the electronic structure computer simulation studies of clays to date, focusing in on important case studies. It is shown how ab initio calculations are able to aid the interpretation of experimental observation and the relationships between the structure and property of clays are highlighted.