Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries

This chapter reviews the current research and main challenges in the first-principles description of layered oxides as emerging cathode materials for Na-ion batteries. Most recent results from our group are reported to highlight the in-depth understanding of oxide sublattice redox activity as peculiar feature in this family of cathode materials. The unveiled origin of oxygen redox at the atomistic level can deliver new knowledge on the electrochemical behaviour of layered transition metal oxides, outline rational design principles to achieve high energy density, and boost the development for applications in high-performing Na-ion battery devices.