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

Journal Article · Mon Aug 15 00:00:00 EDT 2016 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4961055· OSTI ID:22590553

Wang, Yung Jui; Hafiz, H.; Bansil, A. ^[1]; Suzuki, K.; Yamada, R.; Sakurai, H. ^[2]; Orikasa, Y.; Yamamoto, K.; Uchimoto, Y. ^[3]; Kaprzyk, S. ^[1]; Itou, M.; Sakurai, Y. ^[4]

---

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. Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo 679-5198 (Japan)

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.

• OSTI ID: 22590553
• Journal Information: Applied Physics Letters, Vol. 109, Issue 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CATHODES
COMPTON EFFECT
ELECTROCHEMISTRY
MATERIALS
POLYCRYSTALS
PROBES
SPECTRA
SPECTROSCOPY
X RADIATION