Vilà-Nadal, L. (2021) POMzites: a roadmap for inverse design in metal oxide chemistry. International Journal of Quantum Chemistry, 121(5), e26493. (doi: 10.1002/qua.26493)
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Abstract
Computationally 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.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Vila-Nadal, Dr Laia |
| Creator Roles: | Vila-Nadal, L.Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration |
| Authors: | Vilà-Nadal, L. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | International Journal of Quantum Chemistry |
| Publisher: | Wiley |
| ISSN: | 0020-7608 |
| ISSN (Online): | 1097-461X |
| Published Online: | 02 October 2020 |
| Copyright Holders: | Copyright © 2020 The Author |
| First Published: | First published in International Journal of Quantum Chemistry 121(5): e26493 |
| Publisher Policy: | Reproduced under a Creative Commons License |
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Funder and Project Information
Funder and Project Information