One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods.

Molybdenum oxides are finding increasing applications that rely on their redox character. For the most common polymorph, α-MoO3, oxygen vacancy formation leaves two electrons on the surface that can be stored as small polarons. Detailed density functional theory calculations that properly account for the self-interaction term, Ueff = 3.5 eV, show that the… (More)