ReDD-COFFEE: a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings. Issue 14 (22nd March 2023)

• Record Type: Journal Article
• Authors: De Vos, Juul S.; Borgmans, Sander; Van Der Voort, Pascal; Rogge, Sven M. J.; Van Speybroeck, Veronique
• Is Part Of: Journal of materials chemistry. Volume 11:Issue 14(2023)
• Page Start: 7468
• Page End: 7487
• Publication Date: 2023-03-22
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d3ta00470h
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : A diverse database of 268 687 covalent organic framework geometries and accompanying ab initio derived system-specific force fields is developed. This database is ready-to-use, as shown by our high-throughput study for vehicular methane storage. Abstract : Covalent organic frameworks (COFs) are a versatile class of building block materials with outstanding properties thanks to their strong covalent bonds and low density. Given the sheer number of hypothetical COFs envisioned via reticular synthesis, only a fraction of all COFs have been synthesized so far. Computational high-throughput screenings offer a valuable alternative to speed-up such materials discovery. Yet, such screenings vitally depend on the availability of diverse databases and accurate interatomic potentials to efficiently predict each hypothetical COF's macroscopic behavior, which is currently lacking. Therefore, we herein present ReDD-COFFEE, the Ready-to-use and Diverse Database of Covalent Organic Frameworks with Force field based Energy Evaluation, containing 268 687 COFs and accompanying ab initio derived force fields that are shown to outperform generic ones. Our structure assembly approach results in a huge amount of computer-ready structures with a high diversity in terms of geometric properties, linker cores, and linkage types. Furthermore, the textural properties of the database are analyzed and the most promising COFs for vehicular methane storage are identified. By making the database freely accessible, we hope it may also inspire others to further explore the potential of these intriguing functional materials.