X-ray absorption near edge structure simulation of LiNi_0.5Co_0.2Mn_0.3O₂ via first-principles calculation.

ABSTRACT: Simulation of Ni K-edge X-ray absorption near edge structure (XANES) spectra in LiNi_0.5Co_0.2Mn_0.3O₂ (NCM523) was performed. The structure of NCM523 was optimized by first-principles calculation based on density functional theory and XANES spectrum simulation via the finite difference method. The calculated Ni K-edge XANES spectra of NCM523 with Li amounts of 1.0 and 0.5 showed good agreement with the measured spectra. The bond length between Ni and O shortened as the valence of Ni increased. Distortion of the structure resulting from Jahn-Teller distortion was observed with Ni³⁺. The XANES spectra of the Ni K-edge of Ni²⁺, Ni³⁺, and Ni⁴⁺ were calculated. In NCM523 with a Li amount of 1.0, the spe

SUBMITTER: Ohnuma T 

PROVIDER: S-EPMC9074689 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature