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

被引:200
作者
Lan, Youshi [1 ]
Han, Xianghao [2 ]
Tong, Minman [3 ]
Huang, Hongliang [4 ]
Yang, Qingyuan [1 ]
Liu, Dahuan [1 ]
Zhao, Xin [2 ]
Zhong, Chongli [1 ,4 ]
机构
[1] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
[2] Chinese Acad Sci, Shanghai Inst Organ Chem, Ctr Excellence Mol Synth, Key Lab Synthet & Self Assembly Chem Organ Funct, Shanghai 200032, Peoples R China
[3] Jiangsu Normal Univ, Sch Chem & Mat Sci, Xuzhou 221116, Jiangsu, Peoples R China
[4] Tianjin Polytech Univ, State Key Lab Separat Membranes & Membrane Proc, Tianjin 300387, Peoples R China
关键词
COVALENT ORGANIC FRAMEWORKS; IN-SILICO DESIGN; TRIAZINE-BASED FRAMEWORKS; DIFFERENT KINDS; 2D; CRYSTALLINE; SITES; PORES;
D O I
10.1038/s41467-018-07720-x
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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 similar to 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.
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页数:10
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