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作者:

Guo, Gen-Cai (Guo, Gen-Cai.) | Wang, Changhao (Wang, Changhao.) | Ming, Bang-Ming (Ming, Bang-Ming.) | Luo, Si-Wei (Luo, Si-Wei.) | Su, Heng (Su, Heng.) | Wang, Bo-Ya (Wang, Bo-Ya.) | Zhang, Ming (Zhang, Ming.) | Yu, Hai-Jun (Yu, Hai-Jun.) (学者:尉海军) | Wang, Ru-Zhi (Wang, Ru-Zhi.) (学者:王如志)

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EI Scopus SCIE CSCD

摘要:

Sodium-ion batteries have attracted significant recent attention currently considering the limited available lithium resource. However, the energy density of sodium-ion batteries is still insufficient compared to lithium-ion batteries, mainly because of the unavailability of high-energy cathode materials. In this work, a novel sodium-rich layered oxide material (Na2MnO3) is reported with a dynamical stability similar to that of the Li2MnO3 structure and a high capacity of 269.69 mA.h.g(1), based on first-principles calculations. Sodium ion de-intercalation and anionic reaction processes are systematically investigated, in association with sodium ions migration phenomenon and structure stability during cycling of Na(x)NnO(3) (1 <= x <= 2). In addition, the charge compensation during the initial charging process is mainly contributed by oxygen, where the small differences of the energy barriers of the paths 2c -> 4h, 4h -> 2c, 4h -> 4h, 2c -> 2b, and 4h -> 2b indicate the reversible sodium ion occupancy in transitional metal and sodium layers. Moreover, the slow decrease of the elastic constants is a clear indication of the high cycle stability. These results provide a framework to exploit the potential of sodium-rich layered oxide, which may facilitate the development of high-performance electrode materials for sodium-ion batteries.

关键词:

first-principles calculations sodium-ion diffusion sodium-rich layered oxides

作者机构:

  • [ 1 ] [Guo, Gen-Cai]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Changhao]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Ming, Bang-Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Luo, Si-Wei]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Su, Heng]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 6 ] [Wang, Bo-Ya]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 7 ] [Zhang, Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 8 ] [Yu, Hai-Jun]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 9 ] [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

通讯作者信息:

  • 尉海军 王如志

    [Yu, Hai-Jun]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China;;[Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

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来源 :

CHINESE PHYSICS B

ISSN: 1674-1056

年份: 2018

期: 11

卷: 27

1 . 7 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:76

JCR分区:3

被引次数:

WoS核心集被引频次: 7

SCOPUS被引频次: 4

ESI高被引论文在榜: 0 展开所有

万方被引频次:

中文被引频次:

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