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Title: Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering

Abstract

We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton spectra taken from polycrystalline Li{sub x}CoO{sub 2} samples shows that the spectra are dominated by the contribution of the O-2p redox orbital. We identify a distinct signature of d-orbital delocalization, which is tied directly to the conductivity of the material, providing a descriptor based on Compton spectra for monitoring the lithiation range with improved conductivity and kinetics for electrochemical operation. Our study demonstrates that Compton scattering spectroscopy can provide a window for probing complex electronic mechanisms underlying the charging and discharging processes in Li-battery materials.

Authors:
; ; ;  [1]; ; ;  [2]; ; ;  [3];  [1];  [4]; ;  [5]
  1. Department of Physics, Northeastern University, Boston, Massachusetts 02115 (United States)
  2. Faculty of Science and Technology, Gunma University, Kiryu, Gunma 376-8515 (Japan)
  3. Guraduate School of Human and Environmental Studies, Kyoto University, Sakyo-ku, Kyoto 606-8501 (Japan)
  4. (Poland)
  5. Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo 679-5198 (Japan)
Publication Date:
OSTI Identifier:
22590553
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 109; Journal Issue: 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CATHODES; COMPTON EFFECT; ELECTROCHEMISTRY; MATERIALS; POLYCRYSTALS; PROBES; SPECTRA; SPECTROSCOPY; X RADIATION

Citation Formats

Barbiellini, B., E-mail: B.Amidei@neu.edu, Wang, Yung Jui, Hafiz, H., Bansil, A., Suzuki, K., Yamada, R., Sakurai, H., Orikasa, Y., Yamamoto, K., Uchimoto, Y., Kaprzyk, S., Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, aleja Mickiewicza 30, Krakow 30-059, Itou, M., and Sakurai, Y.. Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering. United States: N. p., 2016. Web. doi:10.1063/1.4961055.
Barbiellini, B., E-mail: B.Amidei@neu.edu, Wang, Yung Jui, Hafiz, H., Bansil, A., Suzuki, K., Yamada, R., Sakurai, H., Orikasa, Y., Yamamoto, K., Uchimoto, Y., Kaprzyk, S., Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, aleja Mickiewicza 30, Krakow 30-059, Itou, M., & Sakurai, Y.. Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering. United States. doi:10.1063/1.4961055.
Barbiellini, B., E-mail: B.Amidei@neu.edu, Wang, Yung Jui, Hafiz, H., Bansil, A., Suzuki, K., Yamada, R., Sakurai, H., Orikasa, Y., Yamamoto, K., Uchimoto, Y., Kaprzyk, S., Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, aleja Mickiewicza 30, Krakow 30-059, Itou, M., and Sakurai, Y.. Mon . "Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering". United States. doi:10.1063/1.4961055.
@article{osti_22590553,
title = {Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering},
author = {Barbiellini, B., E-mail: B.Amidei@neu.edu and Wang, Yung Jui and Hafiz, H. and Bansil, A. and Suzuki, K. and Yamada, R. and Sakurai, H. and Orikasa, Y. and Yamamoto, K. and Uchimoto, Y. and Kaprzyk, S. and Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, aleja Mickiewicza 30, Krakow 30-059 and Itou, M. and Sakurai, Y.},
abstractNote = {We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton spectra taken from polycrystalline Li{sub x}CoO{sub 2} samples shows that the spectra are dominated by the contribution of the O-2p redox orbital. We identify a distinct signature of d-orbital delocalization, which is tied directly to the conductivity of the material, providing a descriptor based on Compton spectra for monitoring the lithiation range with improved conductivity and kinetics for electrochemical operation. Our study demonstrates that Compton scattering spectroscopy can provide a window for probing complex electronic mechanisms underlying the charging and discharging processes in Li-battery materials.},
doi = {10.1063/1.4961055},
journal = {Applied Physics Letters},
number = 7,
volume = 109,
place = {United States},
year = {Mon Aug 15 00:00:00 EDT 2016},
month = {Mon Aug 15 00:00:00 EDT 2016}
}