气候变化领域集成服务门户(CCPortal): Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond

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DOI	10.1039/c7ee01782k
	Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond
	Kim S.; Aykol M.; Hegde V.I.; Lu Z.; Kirklin S.; Croy J.R.; Thackeray M.M.; Wolverton C.
发表日期	2017
ISSN	17545692
起始页码	2201
结束页码	2211
卷号	10 期号:10
英文摘要	Lithium-ion batteries (LIBs) have been used widely in portable electronics, and hybrid-electric and all-electric vehicles for many years. However, there is a growing need to develop new cathode materials that will provide higher cell energy densities for advanced applications. Several candidates, including Li2MnO3-stabilized LiM′O2 (M′ = Mn/Ni/Co) structures, Li2Ru0.75Sn0.25O3 (i.e., 3Li2RuO3-Li2SnO3), and disordered Li2MoO3-LiCrO2 compounds can yield capacities exceeding 200 mA h g-1, alluding to the constructive role that Li2MO3 (M4+) end-member compounds play in the electrochemistry of these systems. Here, we catalog the family of Li2MO3 compounds as active cathodes or inactive stabilizing agents using high-throughput density functional theory (HT-DFT). With an exhaustive search based on design rules that include phase stability, cell potential, resistance to oxygen evolution, and metal migration, we predict a number of new Li2MIO3-Li2MIIO3 active/inactive electrode pairs, in which MI and MII are transition- or post-transition metal ions, that can be tested experimentally for high-energy-density LIBs. © The Royal Society of Chemistry.
英文关键词	Cathodes; Design for testability; Electrodes; Lithium-ion batteries; Manganese; Metal ions; Metals; Transition metal compounds; Transition metals; Advanced applications; High energy densities; Material designs; Metal migrations; New cathode material; Oxygen evolution; Portable electronics; Stabilizing agents; Density functional theory; design; electric vehicle; electrochemistry; electrode; lithium; manganese; oxide; oxygen
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190404
作者单位	Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, IL 60208, United States; Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, United States
推荐引用方式 GB/T 7714	Kim S.,Aykol M.,Hegde V.I.,et al. Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond[J],2017,10(10).
APA	Kim S..,Aykol M..,Hegde V.I..,Lu Z..,Kirklin S..,...&Wolverton C..(2017).Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond.Energy & Environmental Science,10(10).
MLA	Kim S.,et al."Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond".Energy & Environmental Science 10.10(2017).