Trends in Surface Oxygen Formation Energy in Perovskite Oxides.

ABSTRACT: Perovskite oxides comprise an important class of materials, and some of their applications depend on the surface reactivity characteristics. We calculated, using density functional theory, the surface O vacancy formation energy (E _Ovac) for perovskite-structure oxides, with a transition metal (Ti-Fe) as the B-site cation, to estimate the catalytic reactivity of perovskite oxides. The E _Ovac value correlated well with the band gap and bulk formation energy, which is a trend also found in other oxides. A low E _Ovac value, which is expected to result in higher catalytic activity via the Mars-van Krevelen mechanism, was found in metallic perovskites such as CaCoO₃, BaFeO₃, and SrFeO₃. On the other hand, tita

SUBMITTER: Hinuma Y 

PROVIDER: S-EPMC9178614 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature