From computational high-throughput screenings to the lab: taking metal–organic frameworks out of the computer

Abstract

Metal–organic frameworks (MOFs) are one of the most researched designer materials today, as their high tunability offers scientists a wide space to imagine all kinds of possible structures. Their uniquely flexible customisability spurred the creation of hypothetical datasets and the syntheses of more than 100 000 MOFs officially reported in the Cambridge Structural Database. To scan such large numbers of MOFs, computational high-throughput screenings (HTS) have become the customary method to identify the most promising structure for a given application, and/or to spot useful structure–property relationships. However, despite all these data-mining efforts, only a fraction of HTS studies have identified synthesisable top-performing MOFs that were then further investigated in the lab. In this perspective, we review these specific cases and suggest possible steps to push future HTS more systematically towards synthesisable structures.

Graphical abstract: From computational high-throughput screenings to the lab: taking metal–organic frameworks out of the computer

Article information

Article type
Perspective
Submitted
02 Mar 2022
Accepted
13 Jun 2022
First published
16 Jun 2022
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2022, Advance Article

From computational high-throughput screenings to the lab: taking metal–organic frameworks out of the computer

A. Li, R. Bueno-Perez, D. Madden and D. Fairen-Jimenez, Chem. Sci., 2022, Advance Article , DOI: 10.1039/D2SC01254E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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