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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.

journal_name

Nat Commun

journal_title

Nature communications

authors

Lan Y,Han X,Tong M,Huang H,Yang Q,Liu D,Zhao X,Zhong C

doi

10.1038/s41467-018-07720-x

subject

Has Abstract

pub_date

2018-12-10 00:00:00

pages

5274

issue

1

issn

2041-1723

pii

10.1038/s41467-018-07720-x

journal_volume

9

pub_type

杂志文章

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