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

Abstract

Cobalt is used in Li-ion batteries, but it is expensive and could be replaced by nickel to deliver better performance at a lower cost. With this motivation, we discuss how the character of redox orbitals of LiNiO${}_2$ can be ascertained through x-ray Compton scattering measurements combined with parallel first-principles simulations. Our analysis reveals the nature of hole states in Li-doped NiO resulting from the hybridization of O 2$p$ and Ni 3$d$ orbitals. Our study also gives insight into the ferromagnetic ground state and provides a pathway toward the rational design of next-generation battery materials.

arXiv comment5 pages, 5 figures

References in corpus (7)

• Oxygen Hole Formation Controls Stability in LiNiO${}_2$ Cathodes: DFT Studies of Oxygen Loss and Singlet Oxygen Formation in Li-Ion Batteries
• Compton scattering beyond the impulse approximation
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Cited by in corpus (1)

• Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes