COMPUTATIONAL MODELLING OF VANADIUM OXIDES AS ELECTRODE MATERIALS FOR POST-LITHIUM BATTERIES

Abstract

The increasing share of intermittent renewable energy sources in global electricity generation has led to a growing interest in improving the performance of energy storage devices such as batteries for grid electricity storage and in electromobile applications. Vanadium oxides have been shown to be capable of incorporating a wide variety of metal ions which makes them promising electrode materials for Li and post-Li ion batteries. Properties like insertion energies and voltages, phase transitions during charge and discharge, intrinsic diffusion barriers, and electronic structure can be predicted theoretically employing methods from computational chemistry. The subject of this thesis is how the investigation of vanadium oxides from first principles can deliver a better understanding of electrochemical material properties and the atomic-scale processes taking place during battery charge/discharge and how it can guide a rational design of next-generation vanadia-based electrode materials.