Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session F64: Advances in Li-ion and Li-S Energy Storage
8:00 AM–10:36 AM,
Tuesday, March 5, 2024
Room: 211AB
Sponsoring
Units:
GERA FIAP
Chair: Santidan Biswas, University of Pittsburgh
Abstract: F64.00002 : Electrochemical Activity of Oxygen in Li-ion Battery Cathodes from X-ray Spectroscopy and Modeling*
8:12 AM–8:24 AM
Presenter:
Eder G Lomeli
(Stanford University)
Authors:
Eder G Lomeli
(Stanford University)
Sean Hsu
(Stanford University)
Joshua J Kas
(University of Washington)
John Vinson
(National Institute of Standards and Tech)
John J Rehr
(University of Washington)
Wanli Yang
(Lawrence Berkeley National Laboratory)
Brian Moritz
(SLAC National Accelerator Laboratory)
Thomas P Devereaux
(Stanford University)
Here, we present numerical modeling of the XAS/RIXS of various battery chemistries compared to experimental measurements in situ. Modeling spectroscopic changes before and after discharge using exact diagonalization demonstrates that multiplet and correlation effects prove crucial in these materials, where reversible changes in the transition metal L-edge spectroscopy erroneously point to cationic redox. We address the common concept of transition metal redox, highlight the essential role of oxygen in both reversible and irreversible processes, and the break down in the standard paradigm of cationic/anionic redox.
*This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Computational work was performed on the Sherlock cluster at Stanford University and on resources of the National Energy Research Scientific Computing Center, supported by the U.S. DOE, Office of Science, under Contract no. DE-AC02-05CH11231.
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