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<p>Doping with other elements is an important approach for regulating the performance of battery anode materials. By introducing heteroatoms or compounds, the conductivity, lithium storage capacity, cycle stability, and structural stability of the materials can be significantly improved. In this context, this study selected N/P-doped graphene-like silicon carbide material (g-SiC) and MXene material Nb<sub>2</sub>CO<sub>2</sub> and systematically predicted the electrochemical properties of these two monolayers as anode materials through first-principles calculations combined with machine learning. The stability of the doped matrices was assessed using electronegativity and atomic radius strategies. The results indicate that the bonding between the doped element and other matrix atoms after replacing a matrix atom, which is determined by the electronegativity difference, along with the atomic radius difference between the doped element and the replaced matrix atom, jointly determines the stability of the doped structure. Based on the results of AIMD (ab initio molecular dynamics) simulations at 300&#xa0;K, the two most stable doped systems exhibited neither structural deformation nor bond breakage, demonstrating good thermodynamic stability. Furthermore, when the number of Li(Na) atoms is at its maximum, the maximum theoretical specific capacities of the doped g-SiC and Nb<sub>2</sub>CO<sub>2</sub> are 1313.18&#xa0;mAh/g (656.59&#xa0;mAh/g) and 285.65&#xa0;mAh/g (171.39&#xa0;mAh/g), respectively, which are superior to those of other typical anode materials. Under the maximum loading concentration, the average open-circuit voltages (OCVs) of these two metal ions in the doped g-SiC and Nb<sub>2</sub>CO<sub>2</sub> are 0.88&#xa0;V (0.05&#xa0;V) and 0.89&#xa0;V (0.016&#xa0;V), respectively, which fall within a reasonable expected range, ensuring the safe operation of the anode electrode materials. These findings suggest that the doped g-SiC and Nb<sub>2</sub>CO<sub>2</sub> hold tremendous potential as anode materials for Li/Na batteries. Additionally, by incorporating atomic characteristics and physical properties as descriptors for machine learning, their critical impacts on adsorption performance were explored, providing valuable insights for the design of high-performance metal-ion battery anode materials in the future.</p>

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Unlock the performance mechanism of N/P-doped g-SiC and Nb2CO2 monolayer materials as lithium/sodium-ion batteries

  • 期刊论文

  • 发表日期：

    2026年2月1日

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  • Zihan Qiu,
  • Lingxia Li,
  • Wenbo Zhang,
  • Junqiang Ren,
  • Xingchang Tang,
  • Xuefeng Lu

摘要

Doping with other elements is an important approach for regulating the performance of battery anode materials. By introducing heteroatoms or compounds, the conductivity, lithium storage capacity, cycle stability, and structural stability of the materials can be significantly improved. In this context, this study selected N/P-doped graphene-like silicon carbide material (g-SiC) and MXene material Nb2CO2 and systematically predicted the electrochemical properties of these two monolayers as anode materials through first-principles calculations combined with machine learning. The stability of the doped matrices was assessed using electronegativity and atomic radius strategies. The results indicate that the bonding between the doped element and other matrix atoms after replacing a matrix atom, which is determined by the electronegativity difference, along with the atomic radius difference between the doped element and the replaced matrix atom, jointly determines the stability of the doped structure. Based on the results of AIMD (ab initio molecular dynamics) simulations at 300 K, the two most stable doped systems exhibited neither structural deformation nor bond breakage, demonstrating good thermodynamic stability. Furthermore, when the number of Li(Na) atoms is at its maximum, the maximum theoretical specific capacities of the doped g-SiC and Nb2CO2 are 1313.18 mAh/g (656.59 mAh/g) and 285.65 mAh/g (171.39 mAh/g), respectively, which are superior to those of other typical anode materials. Under the maximum loading concentration, the average open-circuit voltages (OCVs) of these two metal ions in the doped g-SiC and Nb2CO2 are 0.88 V (0.05 V) and 0.89 V (0.016 V), respectively, which fall within a reasonable expected range, ensuring the safe operation of the anode electrode materials. These findings suggest that the doped g-SiC and Nb2CO2 hold tremendous potential as anode materials for Li/Na batteries. Additionally, by incorporating atomic characteristics and physical properties as descriptors for machine learning, their critical impacts on adsorption performance were explored, providing valuable insights for the design of high-performance metal-ion battery anode materials in the future.