Towards an atomistic understanding of sodium-ion batteries on the nanoscale

Objective:

The aim of this project is to develop molecular-level models for relevant new electroactive energy materials. To this end, a range of theoretical techniques will be applied to examine ion intercalation on nanoparticles of sodium-ion based cathodes. Specifically, density functional theory (DFT) and inter-atomic potentials will be used to examine structural effects, ion transport, and ion clustering in small sodium-polyanion nanoparticles. These data will be combined with molecular dynamics (MD) and Monte Carlo (MC) simulations to explore ion/vacancy distributions over much longer length- and time-scales than permitted by direct first principles simulation. By systematically examining a range of particles sizes, morphology, and ion content, general insight into the effect of such factors as chemical reactivity, structure, and symmetry on the electrochemistry of a given cathode material will be identified, while establishing in the clearest detail the molecular level behavior of new high performance materials.