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Raphaële Clément
Advancing Magnetic (Resonance) Methods to Track Processes inParamagnetic Battery Electrodes
Solid-state NMR has become an indispensable tool for quantifying defects and tracking the nature and reversibility of local structure changes in battery electrode materials during charge and discharge. Yet, probing paramagnetically concentrated systems with NMR remains extremely challenging. Achieving sufficient spectral resolution requires low magnetic fields and ultrafast spinning—conditions that are currently incompatible with real-time operando studies. At the same time, improved theoretical methodologies for predicting paramagnetic NMR shifts are needed to unravel the complexity of spectra acquired at different stages of cycling.In this talk, I will first present our development of operando magnetometry and EPR approaches that complement high-resolution ex situ solid-state NMR, offering new insights into the interplay between cation disorder and redox processes in LixNi1-yMnyO2 cathodes.1,2 In the second part, I will introduce an ab initio cluster expansion Monte Carlo framework for computing finite-temperature Fermi contact shifts with significantly improved accuracy compared to methods to date.3,4 Together, these developments move us closer to fully exploiting magnetic resonance for tracking battery processes in action.[1] Nguyen, H., Bassey, E., Foley, E., Kitchaev, D., Giovine, R., Clément, R., J. Magn. Reson., 2024, 368, 107772.[2] Nguyen, H., Zaveri, A., Cui, W., Silverstein, R., Kurzhals, P., Sicolo, S., Bianchini, M., Seidel, K., Clément, R., 2023, Adv. Funct. Mater., 2306168.[3] Garcia Ponte, G., Behara, S., Bassey, E., Clément, R., Van der Ven, A., Chem. Mater. 2025, 37, 5, 1835–1846.[4] Bassey, E., Sebti, E., Van der Ven, A., Clément, R., in preparation.
8:00 AM California or 11:00 AM Boston or 5:00 PM Paris or 8:30 PM Delhi