Simulated synthesis and atomic-level structural characterization of LiNi2O4

Abstract

LiMn2O4 is a promising cathode material for advancing lithium-ion batteries due to its high-rate capabilities and high operating voltages. However, it suffers capacity fading due to the loss of manganese and lattice instabilities linked to Mn3+ during cycling. The simulated synthesis technique has been used to generate LiNi2O4 models rich in microstructural features that evolve during the crystal growth process. The microstructural features can be linked to the electrochemical performance and properties of LiNi2O4, which will guide the doping of LiMn2O4 spinel with Ni. Substitution of a small amount of manganese with nickel has been proposed as one of the solutions for reducing capacity loss. The LiNi2O4 spinel structure was synthesized successfully with the simulated amorphization and recrystallization technique. The RDF functions indicated the average Ni – O bond length of ~1.925 Å which is comparable to the Ni – O average bond length of ~1.923 Å synthesized by Thomas M.G.SR and co-workers.