DFT Study of Lithium Diffusion in La2O3 Elbert Timothy Lasiman, Farrel Dzaudan Naufal, Muhammad Fadhlan Anshor, Az Zahrah Fitriana Syafira, Dicky Setianto, Achmad Ubaidillah, Bernardus Rendy, Ravanny Waraney Moesa Komalig, Ganes Shukri, Adhitya Gandaryus Saputro
Teknik Fisika ITB
Abstract
Surface coating may suppress side reactions between electrode and electrolyte in Lithium-Ion Batteries (LIBs), but may also affect the rate and power capability of the batteries. Lanthanum Oxide (La2O3) coating has been experimentally shown to enhanced LIBs performance. In this study, we investigate the diffusion of Li in bulk La2O3 to understand the enhanced electrochemical performance of several La2O3-coated Li-ion battery cathodes. We use Density Functional Theory (DFT) with Climbing Image Nudged Elastic Band (CI-NEB) to calculate the energy barrier and the diffusivity. Among the three considered pathways, our results suggest that one pathway has a low Li energy barrier of 0.09 eV. This finding suggests that Li will preferably diffuse along the [100] and [010] directions. Furthermore, we find that Li will diffuse more slowly along the [001] direction.
Keywords: lithium-ion battery- cathode coating- Li diffusion- La2O3 - density functional theory
