Theory (Task 4)
Above, density functional calculations have been used to show the adsorption of a single Li2CO3 molecule from electrolyte decomposition on a graphite basal plane.
The goal of the Theory task is to model the structure and processes that take place at the electrode-electrolyte interface through the use of advanced computational modeling and high-performance computing. Progress in this area will aid in the interpretation of experimental data in the three experimental subtasks and help guide the synthesis of new materials for advanced lithium batteries.
First-principles calculations, based on density functional theory and atomistic simulations, provide this cross-cutting task with the basis and means to explore the structure, energetics, and kinetic properties of electrode/electrolyte materials and their interfaces, with the necessary fidelity to understand the accompanying processes at an atomic/electronic scale.
Theory has played a key role in understanding electrolyte additive behavior in protecting against overcharge, and in predicting and understanding novel electrode architectures, structures, and electrochemical reaction mechanisms. Task 4 is extremely well-integrated with the projects of the 3D Interface Architectures, Control of Interfacial Processes, and Dynamically Responsive Interfaces tasks.