Proton Transfers at a Dopamine-Functionalized TiO₂ Interface.

ABSTRACT: Despite the many successful syntheses and applications of dopamine-functionalized TiO₂ nanohybrids, there has not yet been an atomistic understanding of the interaction of this 1,2-dihydroxybenzene derivative ligand with the titanium dioxide surfaces. In this work, on the basis of a wide set of dispersion-corrected hybrid density functional theory (DFT) calculations and density functional tight binding (DFTB) molecular dynamics simulations, we present a detailed study of the adsorption modes, patterns of growth, and configurations of dopamine on the anatase (101) TiO₂ surface, with reference to the archetype of 1,2-dihydroxybenzene ligands, i.e., catechol. At low coverage, the isolated dopamine molecule prefers to bend toward the surface, coordinating the NH₂

SUBMITTER: Ronchi C 

PROVIDER: S-EPMC6453025 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature