Interfacial Behavior of Monoclinic ZrO2 and Water: An Ab Initio Molecular Dynamics Study Based on Density Functional Theory

Zirconium dioxide (ZrO2, zirconia) materials are valued for their thermal stability and resilience in reducing and oxidizing conditions. Modeling the structural characteristics of m-ZrO2 (monoclinic zirconia, commonly baddeleyite) and its interfacial behavior towards H2O using ab initio molecular dynamics (AIMD) simulations based on density functional theory (DFT), provides insight into the behavior of the m-ZrO2–H2O interface. This work investigated the surface structure and dynamic behavior of the (-111) m-ZrO2 surface, the most thermodynamically stable, with water. All calculations and simulations completed in this work used the Vienna ab initio Simulation Package (VASP). Surface behavior was investigated by analyzing atomic density 1-D profiles, pairwise distribution functions, and H2O molecule dipole moments. The results suggest that the (-111) surface has a hydrophilic behavior, with H2O molecules at the interface being preferentially orientated parallel to the surface. The results presented contribute to molecular scale information for water – m-ZrO2 systems.