Molecular Dynamics Approach to the Physical Mixture of InO and ZrO: Defect Formation and Ionic Diffusion.

Recent research on the use of physical mixtures InO-ZrO has raised interesting questions as to how their combination enhances catalytic activity and selectivity. Specifically, the relationship between oxygen diffusion and defect formation and the epitaxial tension in the mixture should be further investigated. In this study, we aim to clarify some of these relationships through a molecular dynamics approach.