Titanium dioxide is the most investigated single-crystalline system in the surface science of
metal oxides, and the literature on rutile (110),(100),(001), and anatase surfaces is …

Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen
vacancies in particular, play a major role in a variety of technological applications. This is the …

The formations of intrinsic n-type defects, that is, oxygen vacancies and titanium interstitials,
in rutile and anatase TiO2 have been compared using GGA+ U calculations. In both crystal …

To probe metal particle/reducible oxide interactions density functional theory based ab initio
molecular dynamics studies were performed on a prototypical metal cluster (Au20) …

As a prototypical photocatalyst, TiO 2 is a material of scientific and technological interest. In
photocatalysis and other applications, TiO 2 is often reduced, behaving as an n-type …

We describe a DFT+ U study of the (110) rutile surface with oxygen vacancies (Ov's).
Oxygen vacancies leave behind two excess unpaired electrons per Ov, leading formally to …

Understanding and quantifying the principles governing surface-to-adsorbate charge
transfer is of utmost importance because excess electrons in n-type oxides alter significantly …

Hydroxyls on a TiO2 surface and photoinduced e− polarons give rise to excess charges, the
electronic structure of which is critical to the fundamental understanding of their role in the …

When an oxygen atom is removed from the surface of rutile TiO2 (110), to make an oxygen
vacancy, two unpaired electrons are left in the oxide. We perform density functional …

We present a study concerning the effect of the on site dd Coulomb interaction energy U on
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …