期刊
PHYSICAL REVIEW APPLIED
卷 4, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevApplied.4.064002
关键词
-
资金
- Samsung Advanced Institute of Technology
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Current state-of-the-art Na-ion battery cathodes are selected from the broad chemical space of layered first-row transition-metal (TM) oxides. Unlike their lithium-ion counterparts, seven first-row layered TM oxides can intercalate Na ions reversibly. Their voltage curves indicate significant and numerous reversible phase transformations during electrochemical cycling. These transformations are not yet fully understood but arise from Na-ion vacancy ordering and metal oxide slab glide. In this study, we investigate the nature of vacancy ordering within the O3 host lattice framework. We generate predicted electrochemical voltage curves for each of the Na-ion intercalating layered TM oxides by using a high-throughput framework of density-functional-theory calculations. We determine a set of vacancy-ordered phases appearing as ground states in all NaxMO2 systems and investigate the energy effect of the stacking of adjacent layers.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据