We have performed density functional theory−generalized gradient approximation periodic calculations to
study the formation of an oxygen vacancy on rutile-TiO2(110), rutile-SnO2(110), and MgO(100) surfaces
assuming that the removed O atom remains adsorbed in the neighborhood of the vacancy (surface Schottky
defect). The readsorption of the removed O atom considerably reduces the energetic cost of formation of the
vacancy. The readsorption process differs from adsorption of atomic oxygen on a nondefective surface. In
fact, on a regular surface an O atom binds to an oxide anion and forms a peroxo group, while on a reduced
surface the O atom adsorbs preferentially on the metal cation. The study accounts also for the possible formation
of formally charged defects (e.g., the F+ center) at the surface of ionic oxides.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.