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Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U
Matteo Farnesi Camellone, Piotr M. Kowalski, Dominik Marx
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initi…
Charge Localization Dynamics induced by Oxygen Vacancies on the Titania TiO(110) Surface
Piotr M. Kowalski, Matteo Farnesi Camellone, Nisanth N. Nair +2
The dynamics of an F--center created by an oxygen vacancy on the rutile surface has been investigated using {\it ab initio} molecular dynamics. These simula…
Composition, structure, and stability of the rutile TiO_2(110) surface: oxygen depletion, hydroxylation, hydrogen migration and water adsorption
Piotr M. Kowalski, Bernd Meyer, Dominik Marx
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and p…