Dopamine Adsorption on Rutile TiO₂(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles.

ABSTRACT: The modification of the rutile TiO₂(110) surface with dopamine represents the best example of the functionalization of TiO₂-based nanoparticles with catecholamines, which is of great interest for sunlight harvesting and drug delivery. However, there is little information on the dopamine-TiO₂(110) adsorption complex in terms of thermodynamic properties and structural parameters such as bond coordination and orientation of the terminal ethyl-amino group. Here, we report a density functional theory (DFT) investigation of dopamine adsorption on the TiO₂(110) surface using the optB86b-vdW functional with a Hubbard-type correction to the Ti 3d orbitals, where U _eff = 3 eV. Guided by available X-ray photoelectron spectroscopy (XPS) and

SUBMITTER: Cadmen N 

PROVIDER: S-EPMC8830060 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature