Abstract
AbstractComputationally exploring the space generated by the self‐assembly of known molecular metal oxides and the ability to predict new architectures is a challenging task. As a proof of concept, here, we propose narrowing it down to a new family of all‐inorganic porous materials named POMzites. Structures with new topologies, but aiming for pure inorganic systems, will be targeted initially. POMzites are composed of ring‐shaped tungsten oxide building blocks connected with transition metal linkers forming zero to three dimensional frameworks. Despite POMzites and zeolites having similar structures, the library of POMzites is an order of magnitude smaller than that of zeolites (14 POMzites vs 213 zeolites). The idea proposed in this perspective article is to accelerate the discovery of new POMzite porous frameworks materials using inverse design approaches.
Highlights
Zeolites and metal-organic frameworks (MOFs) are crystalline porous materials that can trap liquid or gas molecules
Inverse design in POMzites aims for “top-down” design and “bottom-up” discovery of porous metal oxides to anticipate the formation of extended materials based upon these molecular building blocks
Inverse design could be the gateway to both explore and expand the accessible chemical space generated by the derivatization of POM clusters, which enables their assembly into a range of frameworks using inorganic linkers.[2]
Summary
Zeolites and metal-organic frameworks (MOFs) are crystalline porous materials that can trap liquid or gas molecules. The first publication being in 2017,[1] POMzites are ideal materials to study reaction mechanisms and predict and design new structures.
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