期刊
JOURNAL OF ENERGY CHEMISTRY
卷 54, 期 -, 页码 377-385出版社
ELSEVIER
DOI: 10.1016/j.jechem.2020.06.003
关键词
K ion battery; Cathodes; First principles calculations; High capacity with high migration rate; Diffusion barriers
资金
- National Key RAMP
- D Program of China [2016YFA0200400]
- National Natural Science Foundation of China [11504123, 51627805]
This study proposes a simple and efficient method for screening potential K cathode materials with first principles calculations, predicting a series of potential cathodes with favorable electrochemical performance for high energy density and rate performance in K-ion batteries.
An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ions. Here, we propose a simple and efficient method for searching potential K cathode materials with first principles calculations. Our screening is based on combinations of weight capacity, K ion occupation ratio, volume change per K, and valence limit. With this screening method we predicted a series of potential K ions cathodes with favorable electrochemical performance, such as K2VPO4CO3-like structures with 1D diffusion channels, 3D channel structures K2CoSiO4, layered materials KCoO2, KCrO2, KVF4 and K5V3F14, and others. These potential cathodes have small volume changes, suitable voltage, and high capacity, with small diffusion barriers. They may be useful in K-ion batteries with high energy density and rate performance. (C) 2020 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. All rights reserved.
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