Identifying Redox Orbitals and Defects in Lithium-Ion Cathodes with Compton Scattering and Positron Annihilation Spectroscopies: A Review

Johannes Nokelainen*, Bernardo Barbiellini, Jan Kuriplach, Stephan Eijt, Rafael Ferragut, Xin Li, Veenavee Kothalawala, Kosuke Suzuki, Hasnain Hafiz, Arun Bansil, More Authors

*Corresponding author for this work

Research output: Contribution to journalReview articleScientificpeer-review

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Abstract

Reduction-oxidation (redox) reactions that transfer conduction electrons from the anode to the cathode are the fundamental processes responsible for generating power in Li-ion batteries. Electronic and microstructural features of the cathode material are controlled by the nature of the redox orbitals and how they respond to Li intercalation. Thus, redox orbitals play a key role in performance of the battery and its degradation with cycling. We unravel spectroscopic descriptors that can be used to gain an atomic-scale handle on the redox mechanisms underlying Li-ion batteries. Our focus is on X-ray Compton Scattering and Positron Annihilation spectroscopies and the related computational approaches for the purpose of identifying orbitals involved in electrochemical transformations in the cathode. This review provides insight into the workings of lithium-ion batteries and opens a pathway for rational design of next-generation battery materials.

Original languageEnglish
Article number47
Number of pages18
JournalCondensed Matter
Volume7
Issue number3
DOIs
Publication statusPublished - 2022

Keywords

  • cathode materials
  • density functional theory
  • first principles calculations
  • Li-ion battery
  • positron annihilation spectroscopy
  • redox orbitals
  • X-ray compton scattering

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