Introduction
Zeolites and metal-organic frameworks (MOFs) are crystalline porous
materials that can trap liquid or gas molecules. After intensive
research in porous materials, rational design has been achieved and to a
broader extent, it is possible to specify the size, shape, and
uniformity of the pores in both zeolites and MOFs. Since 2017 there is a
new family of all-inorganic porous materials, named ‘POMzites’, composed
of ring-shaped tungsten oxide
(P8W48O184) building
blocks connected with transition metal linkers forming zero to three
dimensional frameworks, see Figure 1.[1] The
coined term ‘POMzites’ reflects their zeolitic nature and their
polyoxometalate (POM), or molecular metal oxide, based constituents.
Architecturally they appear to be like zeolites (213 recognized
structures), but currently the POMzite library is still small, with only
14 members. POMzite ‘all-inorganic’ frameworks are promising new
material able to combine the robustness of inorganic materials with the
flexibility of organic frameworks.[2] POMzites are
robust porous electrochemically active solids with potential as
components in molecular electronics and flex
circuits.[3] POMzites are able to uptake small
molecules (NH3, CH3COH), and
structurally change under different humidities with potential
applications as small molecule volatile organic compounds (VOCs) and
humidity sensors. In solution, POMzites can uptake 3d transition-metal
ions, e.g. Cu(II), small organic molecules and aromatic organic amines,
making them attractive materials for heavy metal uptake and wastewater
remediation.[4]
Technological revolutions and the discovery of new materials go hand in
hand, for instance the discovery of tungsten light-bulb filaments,
penicillin, Velcro, Teflon, semiconductors, saccharine, etc. have had a
huge impact on society. Some these discoveries are the result of
goal-oriented lab work and trial and error research, but others are the
result of a combination intuition and serendipity. Easy to find
materials were found decades ago, now we need to dig deep in the
materials space to find compounds with the properties that we are
looking for. Material science databases and computations are key to find
next generation of materials, we cannot solely rely on lucky accidents
to find new compounds that could transform technology. This perspective
presents the recent advances in applying inverse design and high
throughput methods for materials discovery. This article is arranged as
follows: first overview on POMzite materials, then the current trends in
materials discovery and materials, specifically ‘inverse design’, then
the proposed advances in the area presenting inverse design in POMzites
and finally an outlook.