Ab Initio Study of Sodium Insertion in the λ-Mn₂O₄ and Dis/Ordered λ-Mn_1.5Ni_0.5O₄ Spinels.

ABSTRACT: The main challenge of sodium-ion batteries is cycling stability, which is usually compromised due to strain induced by sodium insertion. Reliable high-voltage cathode materials are needed to compensate the generally lower operating voltages of Na-ion batteries compared to Li-ion ones. Herein, density functional theory (DFT) computations were used to evaluate the thermodynamic, structural, and kinetic properties of the high voltage λ-Mn₂O₄ and λ-Mn_1.5Ni_0.5O₄ spinel structures as cathode materials for sodium-ion batteries. Determination of the enthalpies of formation reveal the reaction mechanisms (phase separation vs solid solution) during sodiation, while structural analysis underlines the importance of minimizing strain to retain the

SUBMITTER: Vasileiadis A 

PROVIDER: S-EPMC6188470 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature