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. Various potentials for the two oxides are compared and selected to describe the physical mixture of InO and ZrO. Different configurations of each single crystal and their physical mixture are simulated, and oxygen defect formation and diffusion are measured and compared. Significant oxygen defect formation is found in both crystals. InO seems to be stabilized by the mixture, while ZrO is destabilized. Similar results were found for the ZrO doping with In and lnO doping with Zr. The results explain the high activity and selectivity catalyst activity of the mixture for the production of isobutylene from ethanol.