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

Author

Listed:
  • 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
    Tianjin Polytechnic University)

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.

Suggested Citation

  • Youshi Lan & Xianghao Han & Minman Tong & Hongliang Huang & Qingyuan Yang & Dahuan Liu & Xin Zhao & Chongli Zhong, 2018. "Materials genomics methods for high-throughput construction of COFs and targeted synthesis," Nature Communications, Nature, vol. 9(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-07720-x
    DOI: 10.1038/s41467-018-07720-x
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    Cited by:

    1. Cheng-Rong Zhang & Wei-Rong Cui & Shun-Mo Yi & Cheng-Peng Niu & Ru-Ping Liang & Jia-Xin Qi & Xiao-Juan Chen & Wei Jiang & Xin Liu & Qiu-Xia Luo & Jian-Ding Qiu, 2022. "An ionic vinylene-linked three-dimensional covalent organic framework for selective and efficient trapping of ReO4− or 99TcO4−," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    2. Zeyu Liu & Youshi Lan & Jianfeng Jia & Yiyun Geng & Xiaobin Dai & Litang Yan & Tongyang Hu & Jing Chen & Krzysztof Matyjaszewski & Gang Ye, 2022. "Multi-scale computer-aided design and photo-controlled macromolecular synthesis boosting uranium harvesting from seawater," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    3. Jingqi Wang & Jiapeng Liu & Hongshuai Wang & Musen Zhou & Guolin Ke & Linfeng Zhang & Jianzhong Wu & Zhifeng Gao & Diannan Lu, 2024. "A comprehensive transformer-based approach for high-accuracy gas adsorption predictions in metal-organic frameworks," Nature Communications, Nature, vol. 15(1), pages 1-14, December.
    4. Jian Li & Cong Lin & Tianqiong Ma & Junliang Sun, 2022. "Atomic-resolution structures from polycrystalline covalent organic frameworks with enhanced cryo-cRED," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    5. Wang, Hui & Chen, Li & Qu, Zhiguo & Yin, Ying & Kang, Qinjun & Yu, Bo & Tao, Wen-Quan, 2020. "Modeling of multi-scale transport phenomena in shale gas production — A critical review," Applied Energy, Elsevier, vol. 262(C).

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