物理学报2025，Vol.74Issue(3)：19-29,11.DOI:10.7498/aps.74.20241461
氮氧锚定的单原子铜掺杂石墨烯作为碱离子电池负极的理论预测研究
Theoretical prediction of nitrogen-oxygen-anchored monatomic copper-doped graphene as an anode for alkaline ion batteries
摘要
Abstract
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,in this work the first-principles calculation is used 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.In 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 rationally designing metal single-atom doped graphene as a novel anode material for alkali metal ion batteries.All the data presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00213.00063.关键词
第一性原理/离子电池/石墨烯/掺杂Key words
first-principles/ion batteries/graphene/doping引用本文复制引用
胡军平,万利佳,欧阳楚英,梁丝思,段惠贤,田俊程,陈硕,戴柏杨,黄春来,刘宇,吕营..氮氧锚定的单原子铜掺杂石墨烯作为碱离子电池负极的理论预测研究[J].物理学报,2025,74(3):19-29,11.基金项目
国家自然科学基金(批准号:12264029)和江西省自然科学基金(批准号:20242BAB25033)资助的课题. Project supported by the National Natural Science Foundation of China(Grant No.12264029)and the Natural Science Foundation of Jiangxi Province,China(Grant No.20242BAB25033). （批准号:12264029）
