Publication date: 10th April 2024
Further breakthroughs in high energy density lithium-ion batteries require advances in new compositions and underpinning materials science. Indeed, a greater fundamental understanding into battery materials require atomic-scale characterisation of their ion transport, electronic and local structural behavior, which are important for optimizing performance. In this context, combined modelling-experimental work has been a powerful approach for investigating these properties at the atomic scale. This presentation will describe such studies in two principal areas: (i) investigating 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 redox behaviour in Li-rich structures are not fully understood; (ii) cation doping, defect clustering and ion transport mechanisms in solid electrolyte materials for solid-state batteries; here, we investigate two families of materials attracting growing interest as fast-ion conductors for battery electrolytes: anti-perovskite oxyhalides and ternary scandium halides. Microscopic effects are considered, and the results are used to rationalise macroscopic observations to guide future work on optimising battery performance.
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