Publication date: 15th December 2025
Major advances in high energy density lithium-ion batteries require new compositions and underpinning materials science. Indeed, a greater fundamental understanding into battery materials require atomic- and nano-scale characterisation of their redox, ion transport and local structural behaviour, which are important for optimizing electrochemical performance. In this context, combined modelling-experimental work has been a powerful approach for investigating these properties. This presentation will describe such studies [1-3] on redox processes and nanostructures of Li-rich layered oxide and disordered rocksalt compounds as promising high capacity battery cathodes; here, the atomic-scale mechanisms governing transition metal versus oxygen redox processes in Li-rich structures on delithiation are not fully understood. Microscopic effects are considered, and the results are used to rationalise macroscopic observations to guide future work on optimising battery performance.
[1] K. McColl et al., Nature Mater., 23, 826 (2024).
[2] P.M. Csernica et al., Nature Mater., 24, 92 (2025).
[3] K. McColl et al., Nature Comms, 13, 5275 (2022).
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