Solid-state materials for clean energy: Insights from atomic-scale modeling

Fundamental advances in solid-state ionics for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This review aims to demonstrate the valuable role that modern computational techniques now play in providing deeper fundamental insight into materials for solid oxide fuel cells and rechargeable lithium batteries. The scope of contemporary work is illustrated by studies on topical materials encompassing perovskite-type proton conductors, gallium oxides with tetrahedral moieties, apatite-type silicates, and lithium iron phosphates. Key fundamental properties are examined, including mechanisms of ion migration, dopant-defect association, and surface structures and crystal morphologies.