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合理设计高容量的新型电极材料是进一步提高离子电池能量密度的关键。石墨烯曾被认为是离子电池负极材料最有前景的候选者之一，然而因纯的石墨烯与相应离子的相互作用较弱，导致其理论容量都不高。基于此，本文通过第一性原理评估氮氧（N、O）锚定的单原子铜掺杂石墨烯的二维材料Cu/NO2G作为锂/钠/钾离子电池负极的可行性。计算结果显示，Cu/NO2G在热力学和动力学上都是稳定的，在吸附Li/Na/K前后均保持良好导电性，并且Cu/NO2G储存Li/Na/K的理论容量分别高达1639.9 mAh/g、2025.8 mAh/g、1157.6 mAh/g，在Li/Na/K嵌入的过程中，其晶格常数变化微小（<1%），这预示着其循环稳定性能佳。此外，Li、Na、K在Cu/NO2G表面上的迁移势垒分别为0.339 eV、0.209 eV和0.098 eV，表明其优异的倍率性能。综上所述，上述结果为合理设计金属单原子掺杂石墨烯作为碱金属离子电池的新型负极材料奠定了坚实的理论基础。Reasonably designing high-capacity novel electrode materials is key to further enhancing the energy density of ion batteries. Graphene has been considered one of the most promising candidates for anodes in ion batteries. However, the weak interaction between pure graphene and the corresponding ions results in a low theoretical capacity. Based on this, this paper employs first-principles calculations to assess the viability of two-dimensional Cu/NO2G, a single-atom copper-doped graphene anchored by nitrogen and oxygen, as an anode material for Li/Na/K-ion batteries. The results show that Cu/NO2G is stable in terms of thermodynamics, and kinetics. It maintains good conductivity before and after the adsorption of Li/Na/K, with theoretical capacities of 1639.9 mAh/g for lithium, 2025.8 mAh/g for sodium, and 1157.6 mAh/g for potassium. During the embedding process of Li/Na/K, the lattice constant changes minimally (less than 1%), indicating excellent cycling stability. Additionally, the migration energy barriers for Li, Na, and K on the surface of Cu/NO2G are 0.339 eV, 0.209 eV, and 0.098 eV, respectively, demonstrating its superior rate performance. In summary, these results provide a solid theoretical foundation for the rational design of metal single-atom doped graphene as a novel anode material for alkali metal ion batteries.
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Keywords:
- First-Principles /
- Ion Batteries /
- Graphene /
- Doping
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