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<p>Structurally stable and electrically conductive two-dimensional (2D) materials hold great promise as electrodes for alkali metal-ion batteries (AIBs). In this study, we employ density functional (DFT) theory to evaluate a newly synthesized 2D copper nitride (Cu<sub>2</sub>N) monolayer as an AIB electrode. Results reveal that Cu<sub>2</sub>N can stably adsorb Li, Na, and K ions while retaining metallic conductivity. Notably, it exhibits ultralow diffusion barriers of 5.1 meV (Li<sup>+</sup>), 6.7 meV (Na<sup>+</sup>), and 9.7 meV (K<sup>+</sup>), enabling rapid ion migration and fast charging/discharging kinetics. The monolayer also demonstrates low open-circuit voltages and high theoretical specific capacities of 1139.6, 759.7, and 379.9 mAh·g<sup>− 1</sup> for Li<sup>+</sup>, Na<sup>+</sup>, and K<sup>+</sup>, respectively. The combination of metallic conductivity, ultralow diffusion barriers, strong ion adsorption, and high capacity establishes the Cu<sub>2</sub>N monolayer as a highly promising anode material for next-generation AIBs.</p>

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Metallic Cu2N monolayer as an ultrahigh-rate anode material for alkali metal-ion batteries

  • 期刊论文

  • 发表日期：

    2026年4月15日

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  • Heyun Gao,
  • Zishuang Cheng,
  • Zai-Fu Jiang,
  • Guifeng Chen

摘要

Structurally stable and electrically conductive two-dimensional (2D) materials hold great promise as electrodes for alkali metal-ion batteries (AIBs). In this study, we employ density functional (DFT) theory to evaluate a newly synthesized 2D copper nitride (Cu2N) monolayer as an AIB electrode. Results reveal that Cu2N can stably adsorb Li, Na, and K ions while retaining metallic conductivity. Notably, it exhibits ultralow diffusion barriers of 5.1 meV (Li+), 6.7 meV (Na+), and 9.7 meV (K+), enabling rapid ion migration and fast charging/discharging kinetics. The monolayer also demonstrates low open-circuit voltages and high theoretical specific capacities of 1139.6, 759.7, and 379.9 mAh·g− 1 for Li+, Na+, and K+, respectively. The combination of metallic conductivity, ultralow diffusion barriers, strong ion adsorption, and high capacity establishes the Cu2N monolayer as a highly promising anode material for next-generation AIBs.