The search for crystalline porous materials has traditionally focussed on zeolites and zeotypes. More recently, the focus has expanded to other materials such as metal organic frameworks and covalent organic frameworks. In our contribution we will discuss the search for potential porous crystalline polymorphs of well-known compounds not commonly associated with porosity (ZnO, CdS, MgO). We generated polymorphs for such materials in two ways: (i) a library based screening based on previously enumerated zeolite frameworks, and (ii) direct global optimisation (using empirical potentials). The best structures obtained by both approaches were (re-)optimised using DFT. We found for all compounds a wealth of porous polymorphs, which in some cases (ZnO) lie in a similar energy window as synthesized all-silica zeotypes. We also used global optimisation to explore substituted �zeolite analogs� (KxLixZn1-xO) and found that substitution, just as for zeolites, preferentially stabilises open structures and makes them viable synthesis targets.

Finding low-energy porous polymorphs for compounds traditionally considered dense

244th National Meeting (2012)

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