ReDD-COFFEE: a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

被引:25
作者
De Vos, Juul S. [1 ]
Borgmans, Sander [1 ]
Van Der Voort, Pascal [2 ]
Rogge, Sven M. J. [1 ]
Van Speybroeck, Veronique [1 ]
机构
[1] Univ Ghent, Ctr Mol Modeling CMM, Technologiepark Zwijnaarde 46, B-9052 Zwijnaarde, Belgium
[2] Univ Ghent, Ctr Ordered Mat Organometall & Catalysis COMOC, Krijgslaan 281 S3, B-9000 Ghent, Belgium
关键词
SECONDARY BUILDING UNITS; IN-SILICO DESIGN; COMPUTATION-READY; HYDROGEN STORAGE; METHANE STORAGE; MOLECULAR-MECHANICS; RETICULAR SYNTHESIS; CARBON-DIOXIDE; GAS-STORAGE; CRYSTALLINE;
D O I
10.1039/d3ta00470h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:7468 / 7487
页数:20
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