Atomistic mechanism of high ionic conductivity in lithium ytterbium-based halide solid electrolytes: A first-principles study

卤化物 离子电导率 锂(药物) 电解质 正交晶系 离子键合 快离子导体 材料科学 电化学 无机化学 密度泛函理论 化学物理 化学 离子 物理化学 结晶学 计算化学 晶体结构 电极 有机化学 内分泌学 医学
作者
Limin Wang,Xiao Wei,Lu Sun,Rong Yang,Jinqiu Yu,Ligen Wang
出处
期刊:Journal of Rare Earths [Elsevier BV]
卷期号:42 (1): 155-162 被引量:6
标识
DOI:10.1016/j.jre.2023.01.013
摘要

As the next generation of commercial automotive power batteries begins replacing liquid lithium batteries, many look towards all-solid-state batteries to pioneer the future. All-solid-state batteries have attracted the attention of countless researchers around the world because of their high safety and high energy density. In recent times, halide solid-state electrolytes have become a research hotspot within solid-state electrolytes because of their potentially superior properties. In this paper, in the framework of DFT, we investigated the atomic mechanisms of improving the ionic conductivity and stability of Li3YbCl6. Our calculations show that both trigonal and orthorhombic Li3YbCl6 exhibit wide electrochemical windows and metastable properties (100 meV/atom > Ehull > 0 meV/atom). However, the orthorhombic Li3YbCl6 can be stabilized at high temperatures by taking the vibrational entropy into account, which is supported by the experimental results. Moreover, it is expected that because of the Yb/Li synergistic interactions that, due to their strong mutual coulomb repulsion, influence the Li+ transport behavior, the orthorhombic Li3YbCl6 might have superior ionic conductivities with appropriate Li + migration paths determined by the Yb3+ distribution. Also, higher ionic conductivities can be obtained by regulating the random distribution of Li+ ions. Further Li+-deficiency can also largely increase the ionic conductivity by invoking vacancies. This study helps gain a deeper understanding of the laws that govern ionic conductivities and stabilities and provides a certain theoretical reference for the experimental development and design of halide solid-state electrolytes.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
刚刚
可靠的如之完成签到,获得积分10
1秒前
专注棒棒糖完成签到 ,获得积分10
1秒前
1秒前
Lily发布了新的文献求助10
1秒前
2秒前
YZQ发布了新的文献求助10
3秒前
黑咖啡完成签到,获得积分10
3秒前
Liufgui应助可靠的如之采纳,获得10
5秒前
科研通AI2S应助阿俊采纳,获得10
6秒前
7秒前
9秒前
11秒前
11秒前
JamesPei应助YZQ采纳,获得10
12秒前
Orange应助邪恶花生米采纳,获得10
12秒前
weijie发布了新的文献求助10
12秒前
hf完成签到,获得积分10
12秒前
12秒前
14秒前
量子星尘发布了新的文献求助30
15秒前
硅负极完成签到,获得积分10
15秒前
zzt发布了新的文献求助10
15秒前
16秒前
Dr.Yang发布了新的文献求助10
17秒前
19秒前
刻苦的秋柔完成签到,获得积分10
21秒前
意大利种马完成签到,获得积分20
22秒前
orixero应助写得出发的中采纳,获得10
24秒前
刘雨森完成签到 ,获得积分10
25秒前
坦率白萱应助littleblack采纳,获得10
26秒前
香蕉觅云应助意大利种马采纳,获得10
27秒前
ZS完成签到,获得积分10
27秒前
帅哥的事情少管完成签到,获得积分10
28秒前
littlestone完成签到,获得积分10
29秒前
NexusExplorer应助ShuXU采纳,获得10
31秒前
果果完成签到,获得积分10
31秒前
项绝义完成签到,获得积分10
32秒前
32秒前
空古悠浪发布了新的文献求助20
32秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3988920
求助须知:如何正确求助?哪些是违规求助? 3531290
关于积分的说明 11253247
捐赠科研通 3269903
什么是DOI,文献DOI怎么找? 1804830
邀请新用户注册赠送积分活动 882027
科研通“疑难数据库(出版商)”最低求助积分说明 809052