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Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy

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arxiv 1503.00944 v1 pith:IXGRAXWC submitted 2015-03-03 cond-mat.mtrl-sci

K. Suzuki , B. Barbiellini , Y. Orikasa , N. Go , H. Sakurai , S. Kaprzyk , M. Itou , K. Yamamoto
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Y. Uchimoto Yung Jui Wang H. Hafiz A. Bansil Y. Sakurai
This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords batterylithiumredoxcomptonhigh-resolutioninvolvedorbitalorbitals
verification ladder T0 review T1 audit T2 compute T3 formal
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We present an incisive spectroscopic technique for directly probing redox orbitals based on bulk electron momentum density measurements via high-resolution x-ray Compton scattering. Application of our method to spinel LixMn2O4, a lithium ion battery cathode material, is discussed. The orbital involved in the lithium insertion and extraction process is shown to mainly be the oxygen 2p orbital. Moreover, the manganese 3d states are shown to experience spatial delocalization involving 0.16 electrons per Mn site during the battery operation. Our analysis provides a clear understanding of the fundamental redox process involved in the working of a lithium ion battery.

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