Atomistic Interpretation of the Oxygen K-Edge X-ray Absorption Spectra of Layered Li-Ion Battery Cathode Materials.

ABSTRACT: Core loss spectroscopies can provide powerful element-specific insight into the redox processes occurring in Li-ion battery cathodes, but this requires an accurate interpretation of the spectral features. Here, we systematically interpret oxygen K-edge core loss spectra of layered lithium transition-metal (TM) oxides (LiMO2, where M = Co, Ni, Mn) from first principles using density-functional theory (DFT). Spectra are simulated using three exchange-correlation functionals, comprising the generalized gradient approximation (GGA) functional PBE, the DFT-PBE + Hubbard U method, and the meta-GGA functional rSCAN. In general, rSCAN provides a better match to experimentally observed excitation energies of spectral features compared to both PBE and PBE + U, especially at energies close to the mai

SUBMITTER: Ramesh N 

PROVIDER: S-EPMC11603537 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature