1 College of Materials Science and Engineering, Hunan University, Changsha 410082, China; 2 School of Physics and Electronics, Hunan University, Changsha 410082, China; 3 Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA
Abstract Ni-rich layered lithium transition metal oxides LiNixMnyCozO2 (1 - y-z ≥ 0.6) are promising candidates for cathode materials, but their practical applications are hindered by high-voltage instability and fast capacity fading. Using density functional theory calculations, we demonstrate that Na-, F-doping, and Na/F-co-doping can stabilize the structure and result into a higher open circuit voltage than pristine LiNi0.6Mn0.2Co0.2O2 (NMC622) during the charging process, which may attain greater discharge capacity. F doping may inhibit the diffusion of Li ions at the beginning and end of charging; Na doping may improve Li ion diffusion due to the increase in Li layer spacing, consistent with prior experiments. Na/F-co-doping into NMC622 promotes rate performance and reduces irreversible phase transitions for two reasons: (i) a synergistic effect between Na and F can effectively restrain the Ni/Li mixing and then enhances the mobility of Li ions and (ii) Ni/Li mixing hinders the Ni ions to migrate into Li layers and thus, stabilizes the structure. This study proposes that a layer cathode material with high electrochemical performance can be achieved via rational dopant modification, which is a promising strategy for designing efficient Li ion batteries.
Received: 06 January 2021
Revised: 20 February 2021
Accepted manuscript online: 16 March 2021
PACS:
31.15.A-
(Ab initio calculations)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51802092 and 51771073) and the Fundamental Research Funds for the Central Universities, China.
Corresponding Authors:
Wangyu Hu
E-mail: wyuhu@hnu.edu.cn
Cite this article:
Hui Wan(万惠), Zhixiao Liu(刘智骁), Guangdong Liu(刘广东), Shuaiyu Yi(易帅玉), Fei Gao(高飞), Huiqiu Deng(邓辉球), Dingwang Yuan(袁定旺), and Wangyu Hu(胡望宇) A strategy to improve the electrochemical performance of Ni-rich positive electrodes: Na/F-co-doped LiNi0.6Mn0.2Co0.2O2 2021 Chin. Phys. B 30 073101
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