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.

Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO: a DFT study.

Zirconia oxide (ZrO) is a material that has aroused great interest in the scientific community for its general use in various technological applications, such as fuel cells, solar cells, electronic devices, catalysis, dental biomaterial and ceramics. When it is applied as a catalyst, the doping and vacancy effects of their crystalline phases are important properties to guide new developments. This work investigates tetragonal and monoclinic crystalline phases of the Zn-doped ZrO by periodic density functional calculations.

Influence of Zn-Cd substitution: spectroscopic and theoretical investigation of 8-hydroxyquinoline complexes.

It is now well known that zinc is crucial for the synthesis of nucleic acids and, consequently, for cellular division. However, (67)Zn, the NMR-detectable isotope, is one of the isotopes most poorly studied by NMR. The strategy used for NMR studies is the substitution of Zn by (113)Cd.