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Extensive first principles calculations are carried out to investigategold-promoted TiO2(110) surfaces in terms of structure optimizations,electronic structure analyses, ab initio thermodynamics calculations of surfacephase diagrams, and ab initio molecular dynamics simulations. All computationsrely on density functional theory in the generalized gradient approximation(PBE) and account for on-site Coulomb interactions via inclusion of a Hubbardcorrection, PBE+U, where U is computed from linear response theory. Thisapproach is validated by investigating the interaction between TiO2(110)surfaces and typical probe species (H, H2O, CO). Relaxed structures and bindingenergies are compared to both data from the literature and plain PBE results.The main focus of the study is on the properties of gold-promoted titaniasurfaces and their interactions with CO. Both PBE+U and PBE optimizedstructures of Au adatoms adsorbed on stoichiometric and reduced TiO2 surfacesare computed, along with their electronic structure. The charge rearrangementinduced by the adsorbates at the metal/oxide contact are also analyzed anddiscussed. By performing PBE+U ab initio molecular dynamics simulations, it isdemonstrated that the diffusion of Au adatoms on the stoichiometric surface ishighly anisotropic. The metal atoms migrate either along the top of thebridging oxygen rows, or around the area between these rows, from one bridgingposition to the next along the [001] direction. Approximate ab initiothermodynamics predicts that under O-rich conditions, structures obtained bysubstituting a Ti5c atom with an Au atom are thermodynamically stable over awide range of temperatures and pressures.

Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U