title: X-ray absorption near-edge structures of LiMn2O4 and LiNi0.5Mn1.5O4 spinel oxides for lithium-ion batteries: the first-principles calculation study.
abstract: Experimental Mn and Ni K-edge X-ray absorption near-edge structure (XANES) spectra were well reproduced for 5 V-class LixNi0.5Mn1.5O4 spinels as well as 4 V-class LixMn2O4 spinels using density functional theory. Local environmental changes around the Mn or Ni centres due to differences in the locations of Li ions and/or phase transitions in the spinel oxides were found to be very important contributors to the XANES shapes, in addition to the valence states of the metal ions.
authors.affiliation: Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan. toyoki-okumura@aist.go.jp hironori-kobayashi@aist.go.jp.
authors.forename: Toyoki
authors.initials: T
authors.lastname: Okumura
authors.forename: Yoichi
authors.initials: Y
authors.lastname: Yamaguchi
authors.forename: Hironori
authors.initials: H
authors.lastname: Kobayashi