Combined In-Situ X-ray Absorption Spectroscopy and First-Principles Calculation Studies on Local Structural and Electronic Structural Alternations of LiNi1/3Co1/3Mn1/3O2

We report a result of combined in-situ x-ray absorption spectroscopy (XAS) and first-principles calculation study on LiNi1/3Co1/3Mn1/3O2 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.