PNNL

Abstract

We have modeled the ambipolar Li+/e- diffusion in TiO2 nanoparticles with the sizes ranging from 9 to 36 nm using a multiscale modeling technique. Our simulations revealed a strong dependence of ion conductivity on the size of the nanoparticles, concentration of the charge carriers and external voltage. Based on the analysis of the charge distribution and of the effective electrostatic potential in the nanoparticles, we suggest that observed nanoionic effects are induced by the competition between charge redistribution towards the boundaries and constant ion and electron fluxes.