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Optimising hard carbon anodes for efficient energy storage in sodium-ion batteries

Project description

Optimising sodium storage in a low-cost lithium battery alternative

Sodium (Na)-ion batteries utilise low-cost and abundantly available Na rather than expensive lithium (Li). However, the amorphous and porous carbon anodes that store Li ions so well pose a challenge when it comes to storing Na ions. Since there are currently no detailed models of hard carbon accounting for its microstructural complexity, it is nearly impossible to optimise the carbon–Na interface. With the support of the Marie Skłodowska-Curie Actions programme, the OptiCarb project is developing realistic models of hard carbon anodes. These will enable a very close look at Na adsorption in the confined space of carbon pores that will help engineers optimise Na storage capacity, removing the barrier to commercialisation.

Objective

OptiCarb overall aim is to understand the fundamental mechanisms of sodium-ion intercalation/adsorption in hard carbon anodes and find the optimum carbon atomic configuration that maximises the sodium storage capacity. Experimentally it is difficult to unravel the mechanistic nature of sodium-carbon interactions, due to the complex atomic structure of hard carbons. Therefore, theoretical studies based on molecular simulations are crucial, as they can achieve atomistic resolution. However, up to date there is no realistic model capturing the microstructural complexity of hard carbons available in the literature, which hinders the subsequent study of the sodium-hard carbon interface. In this computational project I will use molecular dynamics simulations and an innovative methodology to generate realistic models of hard carbon anodes that capture porous and pseudo-graphitic domains into a single 3D-connected nanostructure. Our models will allow us to systematically study Na intercalation between pseudo-graphitic layers and Na adsorption in the confined space of carbon pores, which are key to optimise the Na storage capacity. To ensure maximum impact of the gained knowledge from our theoretical studies, I will closely work with experimentalists in my host group to validate and correlate our models with experimental data and guide the experimental design of optimised anodes with high Coulombic efficiency and high capacity. This will push the performance of Na-ion batteries to active long cycles (over 10000), high energy density (above 400 Wh/kg) and high Coulombic efficiency above 96%, making them competitive with commercial Li-ion batteries and paving the way for its large-scale commercialisation.

Coordinator

IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE
Net EU contribution
€ 224 933,76
Address
SOUTH KENSINGTON CAMPUS EXHIBITION ROAD
SW7 2AZ LONDON
United Kingdom

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Region
London Inner London — West Westminster
Activity type
Higher or Secondary Education Establishments
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Total cost
€ 224 933,76