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材料导报  2022, Vol. 36 Issue (12): 21010083-6    https://doi.org/10.11896/cldb.21010083
  无机非金属及其复合材料 |
P2-NaxCoO2材料Ca掺杂性质的第一性原理研究
马秋菊, 童路, 汪丽莉, 宓一鸣, 赵新新
上海工程技术大学数理与统计学院,上海 201620
First-principles Study on Ca-doping Properties of P2-NaxCoO2 Materials
MA Qiuju, TONG Lu, WANG Lili, MI Yiming, ZHAO Xinxin
The School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China
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摘要 采用基于密度泛函理论的第一性原理方法研究了P2-NaxCoO2材料的Ca掺杂性质,结果表明,掺杂Ca倾向位于氧原子与氧原子形成的三棱柱中心,此三棱柱与周围的CoO6八面体共边。Ca通过电子转移与周围的氧发生较强的化学相互作用,削弱了相邻的Co-O键。Ca-CoO2的相互作用强于Na-CoO2的相互作用,Ca的嵌入能约为7.90 eV,几乎是Na的两倍(~4.25 eV)。借助两个Na以及一个Na和一个Ca在CoO2层间形成的稳定结构研究了Ca-Na和Na-Na相互作用,结果表明,Ca-Na的作用使Na难以接近Ca,从而减少了Na在Ca周围的分布。分子动力学研究表明,Ca-Na的相互作用可以抑制Na在不同位置的分布随Na含量的剧烈变化。在P2-NaxCoO2中通过Ca掺杂提高电池的性能主要归因于Ca-CoO2和Ca-Na的强相互作用,这两种作用在一定程度上减缓了充放电过程中材料的结构变化,提高了电池的循环稳定性。
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马秋菊
童路
汪丽莉
宓一鸣
赵新新
关键词:  密度泛函理论  P2-NaxCoO2  Ca掺杂  电荷密度  分子动力学    
Abstract: The Ca-doping properties of P2-NaxCoO2 cathode materials for sodium ion batteries had been studied by first-principles calculations based on density functional theory. The doping Ca prefers to locate at the site in the center of the triangular prisms sharing edges with adjacent CoO6 octahedrons. Ca forms a relatively strong chemical interaction with surrounding oxygen by electron transfer, and weaken the adjacent Co-O bonds. The Ca-CoO2 interactions are stronger than Na-CoO2 interactions. The intercalation energy of Ca is calculated to be 7.90 eV, which is almost twice that of Na (~4.25 eV). The stable configurations for two Na or one Na and one Ca are studied to reveal Ca-Na and Na-Na interactions. The effect of Ca-Na makes it difficult for Na to approach Ca, reducing the probability of Na distribution around Ca. Molecular dynamics studies have shown that stronger Ca-Na interaction can suppress the drastic changes of Na distribution as a function of Na content. Finally, it can be concluded that performance improvement of battery by Ca-doping in P2-NaxCoO2 can be ascribed to the strong interactions of Ca-CoO2 and Ca-Na, which slow down the structural change in the charge-discharge process and improve the cycle stability.
Key words:  density functional theory    P2-NaxCoO2    Ca-doping    charge density    molecular dynamics
出版日期:  2022-06-25      发布日期:  2022-06-24
ZTFLH:  O641  
基金资助: 国家自然科学基金(11504228)
通讯作者:  bighunter@sues.edu.cn   
作者简介:  马秋菊,现为上海工程技术大学数理与统计学院材料物理与化学专业在读硕士研究生。在赵新新副教授的指导下进行研究,目前主要研究方向为钠离子电池钴基正极材料的掺杂改性机制。
赵新新,上海工程技术大学副教授,本科和硕士毕业于浙江大学,博士毕业于复旦大学。现主要从事钠离子电池和自旋电子材料的研究工作,以第一作者和通讯作者发表SCI和EI检索论文10余篇。
引用本文:    
马秋菊, 童路, 汪丽莉, 宓一鸣, 赵新新. P2-NaxCoO2材料Ca掺杂性质的第一性原理研究[J]. 材料导报, 2022, 36(12): 21010083-6.
MA Qiuju, TONG Lu, WANG Lili, MI Yiming, ZHAO Xinxin. First-principles Study on Ca-doping Properties of P2-NaxCoO2 Materials. Materials Reports, 2022, 36(12): 21010083-6.
链接本文:  
http://www.mater-rep.com/CN/10.11896/cldb.21010083  或          http://www.mater-rep.com/CN/Y2022/V36/I12/21010083
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