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Title: Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO 3

Abstract

Understanding the structural transformations that materials undergo during (de)insertion of Li ions is crucial for designing high-performance intercalation hosts as these deformations can lead to significant capacity fade. Herein, we present a study of the metallic defect perovskite ReO3 to determine whether these distortions are driven by polaronic charge transport (i.e., the electrons and ions moving through the lattice in a coupled way) due to the semiconducting nature of most oxide hosts. Employing numerous techniques, including electrochemical probes, operando X-ray diffraction, X-ray photoelectron spectroscopy, and density functional theory calculations, we find that the cubic structure of ReO3 experiences multiple phase changes involving the correlated twisting of rigid octahedral subunits upon lithiation. This results in exceptionally poor long-term cyclability due to large strains upon lithiation, even though metallic character is maintained throughout. This suggests that phase transformations during alkali ion intercalation are the result of local strains in the lattice and not exclusively due to polaron migration.

Authors:
 [1]; ORCiD logo [1];  [2];  [3];  [1];  [1];  [4]; ORCiD logo [5]; ORCiD logo [6]; ORCiD logo [4]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
  2. Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, New York 13902, United States
  3. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K., Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, U.K., Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, U.K.
  4. Department of Materials Science and Engineering, University of California, Los Angeles, California 90095, United States
  5. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K., Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, U.K., Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, U.K., The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot OX11 0RA, U.K.
  6. Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, New York 13902, United States, Materials Science &, Engineering, Binghamton University, Binghamton, New York 13902, United States
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Nanostructures for Electrical Energy Storage (NEES); Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1478448
Alternate Identifier(s):
OSTI ID: 1508626
Grant/Contract Number:  
SC0001160
Resource Type:
Published Article
Journal Name:
ACS Energy Letters
Additional Journal Information:
Journal Name: ACS Energy Letters Journal Volume: 3 Journal Issue: 10; Journal ID: ISSN 2380-8195
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Bashian, Nicholas H., Zhou, Shiliang, Zuba, Mateusz, Ganose, Alex M., Stiles, Joseph W., Ee, Allyson, Ashby, David S., Scanlon, David O., Piper, Louis F. J., Dunn, Bruce, and Melot, Brent C. Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO 3. United States: N. p., 2018. Web. doi:10.1021/acsenergylett.8b01179.
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Bashian, Nicholas H., Zhou, Shiliang, Zuba, Mateusz, Ganose, Alex M., Stiles, Joseph W., Ee, Allyson, Ashby, David S., Scanlon, David O., Piper, Louis F. J., Dunn, Bruce, & Melot, Brent C. Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO 3. United States. https://doi.org/10.1021/acsenergylett.8b01179
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Bashian, Nicholas H., Zhou, Shiliang, Zuba, Mateusz, Ganose, Alex M., Stiles, Joseph W., Ee, Allyson, Ashby, David S., Scanlon, David O., Piper, Louis F. J., Dunn, Bruce, and Melot, Brent C. Wed . "Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO 3". United States. https://doi.org/10.1021/acsenergylett.8b01179.
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@article{osti_1478448,
title = {Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO 3},
author = {Bashian, Nicholas H. and Zhou, Shiliang and Zuba, Mateusz and Ganose, Alex M. and Stiles, Joseph W. and Ee, Allyson and Ashby, David S. and Scanlon, David O. and Piper, Louis F. J. and Dunn, Bruce and Melot, Brent C.},
abstractNote = {Understanding the structural transformations that materials undergo during (de)insertion of Li ions is crucial for designing high-performance intercalation hosts as these deformations can lead to significant capacity fade. Herein, we present a study of the metallic defect perovskite ReO3 to determine whether these distortions are driven by polaronic charge transport (i.e., the electrons and ions moving through the lattice in a coupled way) due to the semiconducting nature of most oxide hosts. Employing numerous techniques, including electrochemical probes, operando X-ray diffraction, X-ray photoelectron spectroscopy, and density functional theory calculations, we find that the cubic structure of ReO3 experiences multiple phase changes involving the correlated twisting of rigid octahedral subunits upon lithiation. This results in exceptionally poor long-term cyclability due to large strains upon lithiation, even though metallic character is maintained throughout. This suggests that phase transformations during alkali ion intercalation are the result of local strains in the lattice and not exclusively due to polaron migration.},
doi = {10.1021/acsenergylett.8b01179},
journal = {ACS Energy Letters},
number = 10,
volume = 3,
place = {United States},
year = {Wed Sep 12 00:00:00 EDT 2018},
month = {Wed Sep 12 00:00:00 EDT 2018}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1021/acsenergylett.8b01179
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Cited by: 29 works
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Figures / Tables:

Figure 1. Figure 1.: Cubic crystal structure of ReO3 with oxygen and rhenium ions shown in orange and red, respectively.
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Works referenced in this record:

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