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引用本文格式: Wang Zhen-Jiang,Gai Qi-Xin,Wang Yun-Ting,Wu Xi,Liang Xing-Hua. Preparation and First-principle studies of doped Al in LiMn2O4 [J]. J. At. Mol. Phys., 2021, 38(3): 036002 (in Chinese) [王镇江,盖琪欣,王云婷,吴希,梁兴华. 铝掺杂锰酸锂正极材料制备及第一性原理研究 [J]. 原子与分子物理学报, 2021, 38(3): 036002]
 
铝掺杂锰酸锂正极材料制备及第一性原理研究
Preparation and First-principle studies of doped Al in LiMn2O4
摘要点击 112  全文点击 17  投稿时间:2020-02-25  修订日期:2020-03-24
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DOI编号   
中文关键词   锰酸锂,正极材料,第一性原理,掺铝,电化学性能
英文关键词   LMO, Cathode material, First-principles, Doped Al, Electrochemical analysis
基金项目   广西汽车零部件与整车技术重点实验室自主研究课题(2017GKLACVTZZ04);广西科技大学研究生教育创新计划项目(YCSW2019210);“广东省科学院实施创新驱动发展能力建设专项资金”项目(2017GDAS CX-0202);广东省现代表面工程技术重点实验室资助项目(2018KFKT01)
作者单位E-mail
王镇江 广西科技大学 广西汽车零部件与整车技术重点实验室 332411309@qq.com 
盖琪欣 广西科技大学 广西汽车零部件与整车技术重点实验室 97394151@qq.com 
王云婷 广西科技大学 广西汽车零部件与整车技术重点实验室 904204647@qq.com 
吴希 广西科技大学 广西汽车零部件与整车技术重点实验室 1442469834@qq.com 
梁兴华 广东省新材料研究所 309602373@qq.com 
中文摘要
    采用固相法制备出高纯度纳米LiAl0.25Mn1.75O4并用此制备成了半电池,对其进行充放电循环测试和阻抗测试,并与原始LiMn2O4的测试结果相比较。另采用基于密度泛函理论的第一原理方法,研究了掺铝锰酸锂LiAl0.25Mn1.75O4的能带结构、态密度和原子布居,实验与计算分析结果表明LiAl0.25Mn1.75O4在室温下0.01C放电时首次放电容量为124.8mAh/h,室温0.2C下50个循环周期后放电比容量保持率可达到83.6%;LiAl0.25Mn1.75O4的能带带隙为0.21eV,分态密度中Al-s轨道与O-s轨道在-20eV左右的明显杂化,均表明LiAl0.25Mn1.75O4材料具有高导电率、高结构稳定性、高比容量保持率的性能,这为推动锂离子电池锰酸锂正极材料的发展提供理论依据。
英文摘要
    High purity nanometer LiAl0.25Mn1.75O4 was prepared by solid phase method and used to fabricate half-cell. The charge-discharge cycle test and impedance test were performed on the half-cell, and the results were compared with the original LiMn2O4 test results. In addition, the energy band structure, density of states and atomic population of aluminum-doped lithium manganese oxide LiAl0.25Mn1.75O4 are studied by using the first principle method based on density functional theory. The experimental and calculated results show that the first discharge capacity of LiAl0.25Mn1.75O4 is 124.8 mAh/h at 0.01 C at room temperature, and the discharge specific capacity retention can reach 83.6% after 50 cycles at 0.2 C at room temperature. The band gap of LiAl0.25Mn1.75O4 is 0.21 eV, and Al-s orbit and O-s orbit at about -20eV in the partial density of states are obviously hybrid, indicating that LiAl0.25Mn1.75O4 material has high conductivity, high structural stability and high specific capacity retention rate. Thus, it provides theoretical basis for promoting the development of LiMn2O4 cathode materials for Li-ion batteries.

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