Ab initio study of electrode materials for rechargeable batteries

Rechargeable batteries are receiving extensive attention due to growing global awareness towards the need for substitution of traditional fossil fuels with renewable and reliable energy storage systems. The escalating demand for the batteries therefore calls for the design and development of novel materials enabling high performance rechargeable batteries. Although research is still centralized upon the state-of-the-art Li-ion technology owing to its outstanding performance, interests are rapidly growing towards the design and development of technologies beyond the Li-ion. Among alternatives that are being studied, Sodium (Na)-ion technology has received significant attention due to the abundance of sodium in the Earth's crust and its environmental friendliness. These attractive characteristics enable the development of a green and cost-effective energy storage solution. A major challenge in the design of the next generation Na-ion batteries is that their performance is largely impeded by their limited electrochemical capacity.This thesis aims to identify novel electrode materials for Na-ion batteries, and evaluate their competence from electrochemical performance and/or mechanical stability viewpoint using the state-of-the-art density functional theory.