Combined in-situ x-ray absorption spectroscopy and first-principles calculation studies on local structural and electronic structural alternations of LiNi1/3Co1/3Mn1/3O2

M. Mogi, K. Kubobuchi, M. Matsumoto, M. Nishijima, H. Imai, T. Yamamoto, T. Matsumoto, Y. Nitta

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We report a result of combined in-situ x-ray absorption spectroscopy (XAS) and first-principles calculation study on LiNi1/3Co 1/3Mn1/3O2 cathode material, especially focusing on the roles of individual transition metals and oxygen for the battery reactions. The theoretical X-ray Absorption Near Edge Structure (XANES) spectra simulations of LixNi1/3Co1/3Mn1/3O2 have been well reproduced experimental in situ XANS spectra, and behaviors of XANES spectral shapes are reasonably explained with electronic structure considerations. Results of such analysis revealed that Ni mainly contribute to the battery-redox-reaction, while Co contribute only at high potential regions, and Mn does not contribute to the reaction.

Original languageEnglish
Title of host publicationLithium-Ion Batteries -and- Non-Aqueous Electrolytes for Lithium Batteries - PRiME 2012
Pages47-58
Number of pages12
Edition26
DOIs
Publication statusPublished - 2012 Dec 1
EventSymposia on Lithium-Ion Batteries and Non-Aqueous Electrolytes for Lithium Batteries - 222nd ECS Meeting/PRiME 2012 - Honolulu, HI, United States
Duration: 2012 Oct 72012 Oct 12

Publication series

NameECS Transactions
Number26
Volume50
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Conference

ConferenceSymposia on Lithium-Ion Batteries and Non-Aqueous Electrolytes for Lithium Batteries - 222nd ECS Meeting/PRiME 2012
CountryUnited States
CityHonolulu, HI
Period12/10/712/10/12

ASJC Scopus subject areas

  • Engineering(all)

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    Mogi, M., Kubobuchi, K., Matsumoto, M., Nishijima, M., Imai, H., Yamamoto, T., Matsumoto, T., & Nitta, Y. (2012). Combined in-situ x-ray absorption spectroscopy and first-principles calculation studies on local structural and electronic structural alternations of LiNi1/3Co1/3Mn1/3O2. In Lithium-Ion Batteries -and- Non-Aqueous Electrolytes for Lithium Batteries - PRiME 2012 (26 ed., pp. 47-58). (ECS Transactions; Vol. 50, No. 26). https://doi.org/10.1149/05026.0047ecst