Materials genomics methods for high-throughput construction of COFs and targeted synthesis

Abstract

Materials genomics represents a research mode for materials development, for which reliable methods for efficient materials construction are essential. Here we present a methodology for high-throughput construction of covalent organic frameworks (COFs) based on materials genomics strategy, in which a gene partition method of genetic structural units (GSUs) with reactive sites and quasi-reactive assembly algorithms (QReaxAA) for structure generation were proposed by mimicking the natural growth processes of COFs, leading to a library of 130 GSUs and a database of ~470,000 materials containing structures with 10 unreported topologies as well as the existing COFs. As a proof-of-concept example, two generated 3D-COFs with ffc topology and two 2D-COFs with existing topologies were successfully synthesized. This work not only presents useful genomics methods for developing COFs and largely extended the COF structures, but also will stimulate the switch of materials development mode from trial-and-error to theoretical prediction-experimental validation.

Large‐Scale Screening and Design of Metal–Organic Frameworks for CH4/N2 Separation

“…Though the CoRE MOFs contains over 5000 MOFs, a large database with more rich structural features and diverse chemistry is needed for designing new MOFs with improved properties. Towards this target, we have obtained a new database with MOF structures constructed using 17 metal clusters, 32 organic ligands and 9 functional groups from the existing MOFs, by adopting the connection‐based crystal assembling program . This method is developed by the motivation of the Materials Genome Initiative.…”

“…was first used. The connection‐based crystal assembling program reported in previous work was used to obtain the generated MOFs . In order to construct the reasonable hypothetical materials, 17 metal clusters, 32 organic ligands and 9 functional groups were consisted in our database, which are ubiquitous in the existing MOFs.…”

“…The correlation was then built between selectivity and our proposed AD parameter. Secondly, 2054 eligible MOFs were selected from the 303 991 generated MOFs using our in‐house crystal assembling code developed from the motivation of the Materials Genome Initiative, and five of them were finally screened out, exhibiting much higher selectivities than all the reported values. These may not only reserve promising candidates for efficient CH 4 /N 2 separation, but also provide useful information for large‐scale screening and design of MOFs for separation of other mixtures.…”

Nanofluidic Behaviors of Water and Ions in Covalent Triazine Framework (CTF) Multilayers

“…It has been predicted that there are almost half million different COFs and the most frequently used COFs can be generally classified into three types based on the bonds linking the monomers to form intramolecular cavities: boron‐containing, triazine‐based, and imine‐based COFs . Among them, covalent triazine frameworks (CTFs), are synthesized from cheap nitriles, which is highly desired for the sake of large‐scale synthesis and real‐world applications.…”

Silicon‐containing fluorenylacetylene resins with low curing temperature and high thermal stability

“…used materials genome approach screening out a target molecule to synthesize new insensitive high‐energy explosives successfully. Lan et al . presented a high‐throughput construction method for covalent organic frameworks (COFs) and targeted synthesized four COFs as a verification, which provided an efficient genomics approach to developing the structure of COFs.…”