First-Principles Study of Surface Peroxo in Oxygen-Rich Yttria Stabilized Zirconia (110)

Abstract

We carried out the first principles electronic structure calculations for oxygen-rich YSZ(111), YSZ(110), and YSZ(100) surfaces, and found the two configurations of surface-peroxo structures only in oxygen-rich YSZ(110), depending on the positions of yttrium atoms. The relative surface areas for oxygen-rich YSZ(110) with the peroxo structures were also calculated by using Gibbs factors, and not so small ratio (0.8 ~ 1.1 %) of the oxygen-rich YSZ(110) with the peroxo was obtained at high temperature and oxidation conditions. The results indicate a possibility of the experimental observation of the peroxo structure on O-rich YSZ (110) surface, as already confirmed in TiO2 anatase (101) (M. Setvín et al., Science 341 (2013) 988) and cubic In2O3 (001) (D. R. Hagleitner et al., Phys. Rev. B 85 (2012) 115441).