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Based on all electron relativistic density functional theory calculations, the properties of single oxygen vacancies in TiO2 nanoparticles (NPs) have been obtained using a suitable representative model consisting of an octahedral (TiO2)84 nanoparticle of ∼3 nm size terminated with (101) facets. This nanoparticle can be safely considered at the onset of the so-called scalable regime where properties scale linearly with size toward bulklike limit, and hence results can be more directly compared to experiment. A set of reduced Ti84O167 nanoparticles are selected to investigate the geometric, energetic, and electronic properties by using PBE semilocal functional with three different amounts of Fock exchange: 0% (PBE), 12.5% (PBEx), and 25% (PBE0). In particular, using the PBEx hybrid functional, previously validated for bulk anatase and rutile, it is predicted that the highly (three)-coordinated oxygen atom, located in the subsurface, and the least coordinated one at top sites are energetically the most suita...

Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticle: A Challenge for Density Functionals

Properties of Single Oxygen Vacancies on a Realistic (TiO₂)₈₄ Nanoparticle: A Challenge for Density Functionals