Toward Stable Zinc Anode: An AI-Assisted High-Throughput Screening of Electrolyte Additives for Aqueous Zinc-Ion Battery.

Journal: Angewandte Chemie (International ed. in English)
Published Date: Aug 5, 2025

Abstract

Currently, challenges such as zinc dendrites, hydrogen evolution reactions, and byproduct formation on the zinc anode damage the performance and cycling stability of aqueous zinc-ion batteries (AZIBs). Electrolyte additives, especially organic molecule additives, provide an effective and cost-efficient strategy to address these issues. To efficiently screen a large number of organic molecules for developing new electrolyte additives, we employ an artificial intelligence-driven approach, using graph neural network to analyze 75 024 organic molecules based on three key properties, including adsorption energies on Zn(002) surface, redox potentials, and water solubility. We identified 48 promising candidate molecules by this high-throughput screening method, among which cyanoacetamide (CA) and hydantoin (HN) were experimentally validated as novel electrolyte additives for AZIBs that have not been reported previously. The experimental and calculation results demonstrate that CA and HN preferentially adsorb onto the surface of the zinc anode, resulting in the enhanced interfacial stability of zinc anodes. This behavior effectively mitigates zinc dendrite formation, contributing to the improved stability and reversibility of the zinc electrode. It is believed that our work combines AI-assisted high-throughput research, experimental validation, and theoretical calculations, providing a scalable framework for selecting and developing new electrolyte additive molecules.

Authors

  • Guangsheng Xu
    Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, Institute of Magnetic Resonance and Molecular Imaging in Medicine, East China Normal University, Shanghai, 200241, China.
  • Yue Li
    School of Computer Science and Software Engineering, University of Science and Technology Liaoning, Anshan, China.
  • Junfeng Li
    School of Mechanical and Electronic Engineering, Wuhan University of Technology, Wuhan, China.
  • Jinliang Li
    Siyuan Laboratory, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, College of Physics & Optoelectronic Engineering, Jinan University, Guangzhou, 510632, China.
  • Xinjuan Liu
    Department of Gastroenterology, Beijing Chaoyang Hospital, The Third Clinical Medical College of Capital Medical University, Beijing, China. liuxinjuan@mail.ccmu.edu.cn.
  • Chenglong Wang
    Plastic Surgery Hospital, Chinese Academy of Medical Science, Peking Union Medical College, Beijing, China.
  • Wenjie Mai
    Guangdong Provincial Engineering Research Center of Intelligent Low-carbon Pollution Prevention and Digital Technology & Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety & MOE Key Laboratory of Theoretical Chemistry of Environment, School of Environment, South China Normal University, Guangzhou 510006, P. R. China.
  • Guang Yang
    National Heart and Lung Institute, Imperial College London, London, UK.
  • Likun Pan
    Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China.

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