收录:
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:
通讯作者信息:
电子邮件地址:
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:145
JCR分区:3