Impact of Hybridization and Correlations on Transition-Metal Valence and Oxygen Redox in Li-ion Battery Cathode Materials

ORAL

Abstract

Transition-metal oxide battery cathode compounds undergo distinct changes in their electronic distribution as one goes from a fully lithiated to a fully delithiated state. This would lead nominally to energetically unfavorable high valence states on the transition-metal, affecting overall energy capacity. Here, we analyze the influence of metal-to-ligand orbital hybridization and effective charge transfer using a configuration interaction cluster model to simulate different spectroscopic tools. We connect our observations to the framework of anionic redox, which prevents high transition-metal valency, and has been linked to increases in energy capacity of Li-ion batteries. By gaining insight into crucial features that are identified with such processes, we aim to have a greater understanding of the fundamental physics of Li-ion cathode materials, in the hopes of predicting novel, better performing Li-ion compounds.

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Presenters

  • Ilkyu Lee

    Stanford University

Authors

  • Ilkyu Lee

    Stanford University

  • Chunjing Jia

    Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, SIMES, SLAC National Accelerator Lab, SSRL Materials Science Division, SLAC National Accelerator Laboratory and Stanford University, Stanford University

  • Brian Moritz

    Stanford University, Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, SLAC National Accelerator Laboratory, SLAC and Stanford University, Institute for Materials and Energy Science, Stanford, SSRL Materials Science Division, SLAC National Accelerator Laboratory and Stanford University

  • Thomas Devereaux

    Stanford University, Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, SLAC National Accelerator Laboratory, Physics, Stanford University, SLAC and Stanford University, Institute for Materials and Energy Science, Stanford, SIMES, SLAC National Accelerator Lab, SLAC National Accelerator Laboratory and Stanford University, Stanford Institute for Materials and Energy Sciences, SLAC, Stanford, SIMES, SLAC, and Stanford University, Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory and Stanford University