Computational screening of perovskite catalysts for low-temperature Cl2/Cl- redox batteries.

Journal: The Journal of chemical physics
Published Date: Jul 14, 2025

Abstract

There is a growing interest in anionic redox chemistry to improve the energy densities of rechargeable batteries, and the reversible chlorine/chloride reactions are a promising option for low-temperature applications. As such, understanding Cl adsorption on the cathode surfaces is important in revealing the intimate connection between catalysis and charge storage via the reversible surface Cl2/Cl- redox chemistry. In this work, we investigate the adsorption of Cl on various SrBO3 perovskites, with B being 3d transition metals, by using density functional theory calculations and interpretable machine learning. We identify the electronic structure descriptors crucial for Cl adsorption. Our findings reveal that SrCoO3 exhibits optimal Cl adsorption at the top of the volcano curve for Cl2 evolution, suggesting its potential as a catalyst to enable a low-temperature, liquid Cl2 electrode.

Authors

  • Qiuyao Li
    Interdisciplinary Materials Science, Vanderbilt University, Nashville, Tennessee 37235, USA.
  • Xiulei Ji
    Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, USA.
  • De-En Jiang
    Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA.

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