AI-Powered Experimental Discovery of Metal-Organic Frameworks for n/i-Butane Separation.

Journal: Advanced materials (Deerfield Beach, Fla.)
Published Date: Aug 4, 2025

Abstract

There are significant challenges in developing efficient adsorbents as alternatives to the energy-intensive distillation processes for n/i-butane separation. Metal-organic frameworks (MOFs) hold great potential in addressing this issue. However, the vast diversity of MOFs makes the discovery of high-performance materials akin to searching for a needle in a haystack. Here, the high-throughput screening based on artificial intelligence (AI) is employed to accelerate the identification of MOFs for n/i-butane separation. An integrated descriptor system, accessible via both experiments and simulations, is proposed and broadly validated, demonstrating better performance over those widely-used descriptors. In addition, an optimization strategy for training dataset is proposed based on similarity, allowing for the efficient model training with only 10% samples from the entire database and thus significantly reducing the costs. Leveraging the integrated descriptors and optimization strategy, MOFs with exceptional n/i-butane separation performance are successfully identified through neural network model. As a proof of concept, SIFSIX-3-Zn is synthesized for validation because it has the largest n-butane capacity among top 20 MOFs. The SIFSIX-3-Zn demonstrates outstanding n/i-butane separation performance with nearly zero uptake of i-butane. This work introduces a novel research paradigm integrating AI, simulation and experiment, and presents an efficient process with broad applicability for material discovery.

Authors

  • Chenkai Gu
    Suzhou Laboratory, Suzhou, 215123, China.
  • Yawei Gu
    State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing, 210009, China.
  • Rujing Hou
    State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing, 210009, China.
  • Yao Qin
    Key Laboratory of Grain Information Processing and Control (Henan University of Technology), Ministry of Education, Zhengzhou 450001, China; Henan Key Laboratory of Grain Storage Information Intelligent Perception and Decision Making, Henan University of Technology, Zhengzhou 450001, China; Henan Grain Big Data Analysis and Application Engineering Research Center (Henan University of Technology), Zhengzhou 450001, China; College of Information Science and Engineering, Henan University of Technology, Zhengzhou 450001, China.
  • Jing Zhong
    Department of Cardiothoracic Surgery, The Affiliated Dongnan hospital of Xiamen University, Zhangzhou 363000, China.
  • Rongfei Zhou
    Suzhou Laboratory, Suzhou, 215123, China.
  • Yichang Pan
    Suzhou Laboratory, Suzhou, 215123, China.
  • Yiqun Fan
    Department of Surgery, Fourth Affiliated Hospital, Zhejiang University School of Medicine, Yiwu, 322000, Zhejiang, China.
  • Weihong Xing
    Suzhou Laboratory, Suzhou, 215123, China.

Keywords

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