Simulated synthesis and atomic-level structural characterization of LiNi₂O₄

Materials Modelling Centre, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa

^* Corresponding author: donald.hlungwani@gmail.com

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.