ABSTRACT
Double perovskite materials have shown promising applications as an electrode in solid oxide fuel cells and Li-air batteries for oxygen reduction, evolution, and transport. However, degradation of the material due to cation migration to the surface, forming secondary phases, poses an existential bottleneck in materials development. Herein, a theoretical approach combining density functional theory and molecular dynamics simulations is presented to study the Ba-cation segregation in a double perovskite NdBaCo2O5+δ. Solutions to circumvent segregation at the molecular level are presented in two different forms by applying strain and introducing dopants in the structure. On applying compressive strain or Ca as a dopant in the NBCO structure, segregation is estimated to reduce significantly. A more direct way of estimating cation segregation is proposed in MD simulations, wherein the counting of the cations migrating from the sub-surface layers to the surface provided a reliable theoretical assessment of the level of cation segregation.
