Recent atomistic modelling studies of energy materials: batteries included

Advances in functional materials for energy conversion and storage technologies are crucial in addressing the global challenge of green sustainable energy. This article aims to demonstrate the valuable role that modern modelling techniques now play in providing deeper fundamental insight into novel materials for rechargeable lithium batteries and solid oxide fuel cells. Recent work is illustrated by studies on important topical materials encompassing transition-metal phosphates and silicates for lithium battery electrodes, and apatite-type silicates for fuel cell electrolytes.