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Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries

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Date
05/02/2019
Author
Ji, Huiwen
Urban, Alexander
Kitchaev, Daniil A.
Kwon, Deok-Hwang
Artrith, Nongnuch
Ophus, Colin
Huang, Wenxuan
Cai, Zijian
Shi, Tan
Kim, Jae Chul
Kim, Haegyeom
Ceder, Gerbrand
Keywords
QD Chemistry
NDAS
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Abstract
Structure plays a vital role in determining materials properties. In lithium ion cathode materials, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining lithium ion diffusion kinetics. In most conventional cathode materials that are well-ordered, the average structure as seen in diffraction dictates the lithium ion diffusion pathways. Here, we show that this is not the case in a class of recently discovered high-capacity lithium-excess rocksalts. An average structure picture is no longer satisfactory to understand the performance of such disordered materials. Cation short-range order, hidden in diffraction, is not only ubiquitous in these long-range disordered materials, but fully controls the local and macroscopic environments for lithium ion transport. Our discovery identifies a crucial property that has previously been overlooked and provides guidelines for designing and engineering cation-disordered cathode materials.
Citation
Ji , H , Urban , A , Kitchaev , D A , Kwon , D-H , Artrith , N , Ophus , C , Huang , W , Cai , Z , Shi , T , Kim , J C , Kim , H & Ceder , G 2019 , ' Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries ' , Nature Communications , vol. 10 , 592 . https://doi.org/10.1038/s41467-019-08490-w
Publication
Nature Communications
Status
Peer reviewed
DOI
https://doi.org/10.1038/s41467-019-08490-w
ISSN
2041-1723
Type
Journal article
Rights
Copyright © The Author(s) 2019. Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Description
This work was supported by the Robert Bosch Corporation, Umicore Specialty Oxides and Chemicals, and the Assistant Secretary for Energy Efficiency and Renewable Energy, Vehicle Technologies Office of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 under the Advanced Battery Materials Research (BMR) Program. The research conducted at the NOMAD Beamline at ORNL’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Sciences, U.S. Department of Energy. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The computational analysis was performed using computational resources sponsored by the Department of Energy’s Office of Energy Efficiency and Renewable Energy and located at the National Renewable Energy Laboratory, as well computational resources provided by Extreme Science and Engineering Discovery Environment (XSEDE), which was supported by the National Science Foundation grant number ACI-1053575.
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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/17078

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