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Chin. Phys. B, 2018, Vol. 27(11): 118801    DOI: 10.1088/1674-1056/27/11/118801

High capacity sodium-rich layered oxide cathode for sodium-ion batteries

Gen-Cai Guo(郭根材), Changhao Wang(王长昊), Bang-Ming Ming(明帮铭), Si-Wei Luo(罗斯玮), Heng Su(苏恒), Bo-Ya Wang(王博亚), Ming Zhang(张铭), Hai-Jun Yu(尉海军), Ru-Zhi Wang(王如志)
College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China

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·g1, 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 NaxMnO3 (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.

Keywords:  sodium-rich layered oxides      first-principles calculations      sodium-ion diffusion  
Received:  29 July 2018      Revised:  04 September 2018      Accepted manuscript online: 
PACS:  88.80.ff (Batteries)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.15.Nc (Total energy and cohesive energy calculations)  
  71.20.Dg (Alkali and alkaline earth metals)  

Project suppoted by the National Natural Science Foundation of China (Grant Nos. 11774017, 51761135129, and 51472010) and Beijing Municipal High Level Innovative Team Building Program, China (Grant No. IDHT20170502).

Corresponding Authors:  Hai-Jun Yu, Hai-Jun Yu     E-mail:;

Cite this article: 

Gen-Cai Guo(郭根材), Changhao Wang(王长昊), Bang-Ming Ming(明帮铭), Si-Wei Luo(罗斯玮), Heng Su(苏恒), Bo-Ya Wang(王博亚), Ming Zhang(张铭), Hai-Jun Yu(尉海军), Ru-Zhi Wang(王如志) High capacity sodium-rich layered oxide cathode for sodium-ion batteries 2018 Chin. Phys. B 27 118801

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