Interplay between adsorbates and polarons: CO on rutile TiO${}_2$(110)

Abstract

Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy (STM/AFM), we analyze the interaction of polarons with CO molecules adsorbed on the rutile TiO${}_2$(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominante: either inside an oxygen vacancy, or at surface Ti${}_{5c}$ sites, coupled with a surface polaron.

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• Van der Waals Density Functional for General Geometries
• Electron-phonon interactions from first principles
• A direct view at excess electrons in TiO${}_2$ rutile and anatase
• Tunable polaronic conduction in anatase TiO2
• Charge Localization Dynamics induced by Oxygen Vacancies on the Titania TiO${}_2$(110) Surface
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• Dual behavior of excess electrons in rutile TiO2
• Coexistence of trapped and free excess electrons in SrTiO3
• Formation and dynamics of small polarons on the rutile TiO${}_2$(110) surface
• Ideal, Defective, and Gold--Promoted Rutile TiO2(110) Surfaces: Structures, Energies, Dynamics, and Thermodynamics from PBE+U

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• Electronic state unfolding for plane waves: energy bands, Fermi surfaces and spectral functions
• Small polarons and the Janus nature of ${\text{TiO}}_{\text{2}}(110)$
• Machine Learning for Exploring Small Polaron Configurational Space
• Spin-orbital Jahn-Teller bipolarons
• The color center singlet state of oxygen vacancies in TiO${}_2$
• Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
• Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images
• Duality and degeneracy lifting in two-dimensional electron liquids on SrTiO${}_3$(001)
• Reconstruction changes drive surface diffusion and determine the flatness of oxide surfaces
• Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
• Dichotomy of electron-phonon interactions in the delafossite PdCoO${}_2$: From weak bulk to polaronic surface coupling
• Coupling between small polarons and ferroelectricity in BaTiO3
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides