Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties

摘要: Energy storage technologies are critical in addressing the global challenge of clean sustainable energy. Major advances rechargeable batteries for portable electronics, electric vehicles and large-scale grid will depend on discovery exploitation new high performance materials, which requires a greater fundamental understanding their properties atomic nanoscopic scales. This review describes some exciting progress being made this area through use computer simulation techniques, focusing primarily positive electrode (cathode) materials lithium-ion batteries, but also including timely overview growing cathode sodium-ion batteries. In general, two main types technique have been employed, namely electronic structure methods based density functional theory, atomistic potentials-based methods. A major theme much computational work has significant synergy with experimental studies. The scope contemporary is highlighted by studies broad range topical encompassing layered, spinel polyanionic framework compounds such as LiCoO2, LiMn2O4 LiFePO4 respectively. Fundamental features important to examined, voltage trends, ion diffusion paths dimensionalities, intrinsic defect chemistry, surface nanostructures.