Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering

Abstract

We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton spectra taken from polycrystalline LixCoO2 samples shows that the spectra are dominated by the contribution of the O-2p redox orbital. We identify a distinct signature of d-orbital delocalization, which is tied directly to the conductivity of the material, providing a descriptor based on Compton spectra for monitoring the lithiation range with improved conductivity and kinetics for electrochemical operation. Our study demonstrates that Compton scattering spectroscopy can provide a window for probing complex electronic mechanisms underlying the charging and discharging processes in Li-battery materials.

12 pages, 2 figures, and 1 table

References in corpus (3)

• Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
• Observation of a strongly nested Fermi surface in the shape-memory alloy Ni[0.62]Al[0.38]
• Role of Oxygen Electrons in the Metal-Insulator Transition in the Magnetoresistive Oxide La${}_{2-2x}$Sr${}_{1+2x}$Mn${}_2$O${}_7$ Probed by Compton Scattering

Cited by in corpus (1)

• Compton scattering study of strong orbital delocalization in a LiNiO${}_2$ cathode