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

Youshi Lan, Xianghao Han, Minman Tong, Hongliang Huang, Qingyuan Yang (), Dahuan Liu, Xin Zhao () and Chongli Zhong ()
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Youshi Lan: Beijing University of Chemical Technology
Xianghao Han: Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
Minman Tong: Jiangsu Normal University
Hongliang Huang: Tianjin Polytechnic University
Qingyuan Yang: Beijing University of Chemical Technology
Dahuan Liu: Beijing University of Chemical Technology
Xin Zhao: Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
Chongli Zhong: Beijing University of Chemical Technology

Nature Communications, 2018, vol. 9, issue 1, 1-10

Abstract: 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.

Date: 2018
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DOI: 10.1038/s41467-018-07720-x

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