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<p>Ferroelectric materials have demonstrated remarkable potential in accelerating sulfur redox reaction kinetics and suppressing lithium polysulfide (LiPSs) shuttling effects in lithium-sulfur (Li-S) batteries, owing to their inherent spontaneous polarization. However, their widespread application is often constrained by poor electronic conductivity. In this study, we explored the two-dimensional (2D) ferroelectric metal CuZrP<sub>2</sub>S<sub>6</sub> as a sulfur host for Li-S batteries via first-principles calculations. Compared with the poled-up (P↑) configuration, the CuZrP<sub>2</sub>S<sub>6</sub> monolayer shows moderate adsorption of soluble LiPSs and reduces the free energy barriers for the sulfur reduction reaction (SRR) as well as the decomposition energy barriers of Li<sub>2</sub>S on the poled-down (P↓) surface. This polarization-dependent behavior enables dynamic regulation of charge/discharge kinetics through ferroelectric switching. To mitigate the insufficiency of nucleation sites in pristine CuZrP<sub>2</sub>S<sub>6</sub>, we further studied P-doped CuZrP<sub>2</sub>S<sub>6</sub>. This doped system retains high conductivity while delivering superior catalytic performance, with conversion energy barriers of 0.46 eV for LiPSs and 0.67 eV for Li<sub>2</sub>S. This performance enhancement stems from the synergistic effects of the substrate’s strengthened polarization field and the p-p hybridization between doped P atoms and LiPSs. This work proposes an effective catalyst design strategy for Li-S batteries by integrating ferroelectric polarization with atom doping, offering valuable insights for advanced energy storage systems.</p> Graphical Abstract <p></p>

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Theoretical Insights into 2D Ferroelectric Metal CuZrP2S6 for Lithium-Sulfur Batteries: Polarization Modulation and the Role of P Doping

  • 期刊论文

  • 发表日期：

    2026年3月26日

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  • Hui-ying Yang,
  • Bao-min Zhang,
  • Dong Fan,
  • Xin-ying Zhao,
  • Feng Li,
  • Chang-wen Zhang

摘要

Ferroelectric materials have demonstrated remarkable potential in accelerating sulfur redox reaction kinetics and suppressing lithium polysulfide (LiPSs) shuttling effects in lithium-sulfur (Li-S) batteries, owing to their inherent spontaneous polarization. However, their widespread application is often constrained by poor electronic conductivity. In this study, we explored the two-dimensional (2D) ferroelectric metal CuZrP2S6 as a sulfur host for Li-S batteries via first-principles calculations. Compared with the poled-up (P↑) configuration, the CuZrP2S6 monolayer shows moderate adsorption of soluble LiPSs and reduces the free energy barriers for the sulfur reduction reaction (SRR) as well as the decomposition energy barriers of Li2S on the poled-down (P↓) surface. This polarization-dependent behavior enables dynamic regulation of charge/discharge kinetics through ferroelectric switching. To mitigate the insufficiency of nucleation sites in pristine CuZrP2S6, we further studied P-doped CuZrP2S6. This doped system retains high conductivity while delivering superior catalytic performance, with conversion energy barriers of 0.46 eV for LiPSs and 0.67 eV for Li2S. This performance enhancement stems from the synergistic effects of the substrate’s strengthened polarization field and the p-p hybridization between doped P atoms and LiPSs. This work proposes an effective catalyst design strategy for Li-S batteries by integrating ferroelectric polarization with atom doping, offering valuable insights for advanced energy storage systems.

Graphical Abstract