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<p>The pursuit of low-cost, high-capacity anode materials with rapid ion transport and superior electronic conductivity remains a key challenge in advancing next-generation rechargeable batteries. Herein, we present a comprehensive density functional theory study unveiling the structural, electronic, and electrochemical characteristics of iron–nitrogen co-doped carbon (Fe–N–C) as a two-dimensional anode for lithium- and sodium-ion batteries. Compared with nitrogen-doped carbon (N–C), Fe–N–C exhibits a transition from semiconducting to metallic behavior, arising from the hybridization of Fe-3d and N-2p orbitals that enables continuous electronic pathways. The Fe–N coordination effectively passivates nitrogen’s lone pairs, preventing proton-induced deactivation and improving electrolyte compatibility. The Fe–N–C framework demonstrates exceptional ionic mobility, with diffusion barriers of only 0.19&#xa0;eV for Li and 0.02&#xa0;eV for Na, outperforming most reported 2D anode materials. Cohesive-energy analysis (− 8.37&#xa0;eV atom⁻¹) confirms enhanced structural stability relative to N–C (− 8.33&#xa0;eV atom⁻¹), while adsorption studies reveal exothermic Li/Na binding energies down to − 0.95&#xa0;eV. The computed theoretical capacities of 502 mAh g⁻¹ (Li) and 1004 mAh g⁻¹ (Na), combined with average open-circuit voltages of 0.22&#xa0;V and 0.71&#xa0;V, fall within the optimal operational range for practical anodes. These findings highlight Fe–N–C as a robust and highly conductive 2D architecture that unites structural integrity, fast ion kinetics, and favorable redox thermodynamics—offering an atomistic design blueprint for advanced carbon-based electrodes in high-rate energy-storage systems.</p>

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Electronic and ionic transport mechanisms in iron–nitrogen co-doped carbon: a first-principles design strategy for high-performance lithium- and sodium-ion battery anodes

  • 期刊论文

  • 发表日期：

    2026年3月27日

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  • R. Karimi,
  • S. Nickabadi,
  • P. Aghdasi

摘要

The pursuit of low-cost, high-capacity anode materials with rapid ion transport and superior electronic conductivity remains a key challenge in advancing next-generation rechargeable batteries. Herein, we present a comprehensive density functional theory study unveiling the structural, electronic, and electrochemical characteristics of iron–nitrogen co-doped carbon (Fe–N–C) as a two-dimensional anode for lithium- and sodium-ion batteries. Compared with nitrogen-doped carbon (N–C), Fe–N–C exhibits a transition from semiconducting to metallic behavior, arising from the hybridization of Fe-3d and N-2p orbitals that enables continuous electronic pathways. The Fe–N coordination effectively passivates nitrogen’s lone pairs, preventing proton-induced deactivation and improving electrolyte compatibility. The Fe–N–C framework demonstrates exceptional ionic mobility, with diffusion barriers of only 0.19 eV for Li and 0.02 eV for Na, outperforming most reported 2D anode materials. Cohesive-energy analysis (− 8.37 eV atom⁻¹) confirms enhanced structural stability relative to N–C (− 8.33 eV atom⁻¹), while adsorption studies reveal exothermic Li/Na binding energies down to − 0.95 eV. The computed theoretical capacities of 502 mAh g⁻¹ (Li) and 1004 mAh g⁻¹ (Na), combined with average open-circuit voltages of 0.22 V and 0.71 V, fall within the optimal operational range for practical anodes. These findings highlight Fe–N–C as a robust and highly conductive 2D architecture that unites structural integrity, fast ion kinetics, and favorable redox thermodynamics—offering an atomistic design blueprint for advanced carbon-based electrodes in high-rate energy-storage systems.