Against the backdrop of the accelerating transformation of the global energy system, electrochemical energy storage devices are facing increasingly stringent demands in terms of energy density, safety, cycle life, and cost. These challenges have placed existing ion battery technologies, particularly their anode materials, in a critical bottleneck where further performance improvements are approaching physical limits. To address this issue, this study proposes a strategy utilizing boron-anchored iron/cobalt dual-atom doped graphene (Fe-Co-B/G), designed to synergistically enhance the overall electrochemical performance of the material. Systematic validation and predictive analysis of its chemical properties were conducted using first-principles calculations based on density functional theory.
The computational results reveal that no imaginary frequencies are present in the phonon spectrum, confirming the dynamic stability of the material in its ground state. Furthermore, molecular dynamics simulations performed at 500 K for 20 ps show no structural dissociation or reconstruction, providing strong evidence of its excellent thermal stability. Single-point energy calculations for lithium and sodium atoms at three potential adsorption sites—top, bridge, and hollow—on the material surface identified the hollow site above the B₂FeCo quadrangular ring as the most stable adsorption position. This conclusion is further supported by Bader charge analysis and differential charge density maps, which reveal significant charge transfer between the adsorbed atoms and the substrate. Based on multi-site adsorption calculations, the theoretical specific capacities of Fe-Co-B/G for lithium and sodium were both determined to be 1207 mAh/g, substantially exceeding those of many conventional anode materials. Additionally, the diffusion pathways and energy barriers for lithium and sodium atoms on the material surface were investigated using the climbing image nudged elastic band method. The results demonstrate low diffusion barriers—0.26 eV for lithium and 0.50 eV for sodium—indicating superior ion transport kinetics essential for high-rate performance.
In summary, Fe-Co-B/G exhibits a combination of advantageous properties, including robust structural stability, fast ion diffusion, high theoretical capacity, and good electrical conductivity, positioning it as a highly promising anode material for next-generation high-performance lithium/sodium-ion batteries. The theoretical predictions presented in this study provide a solid scientific foundation and offer broad prospects for subsequent experimental synthesis, device fabrication, and comprehensive electrochemical performance evaluation of this novel material system.