Regensburg 2019 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 61: Semiconductor Surfaces: Adsorption and Reactivity
O 61.9: Vortrag
Mittwoch, 3. April 2019, 17:00–17:15, H25
Proton transfers at dopamine-functionalized TiO2 interface — •Costanza Ronchi1, Daniele Selli1, Waranyu Pipornpong2, and Cristiana Di Valentin1 — 1Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, I-20125 Milano, Italy — 2Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand
Despite the many successful synthesis and applications of dopamine-functionalized TiO2 nanohybrids,[1],[2], there is not yet an atomistic understanding of the interaction of this 1,2-dihydroxybenzene derivative ligand with the titanium dioxide surfaces. In this work, based on a wide set of dispersion-corrected hybrid density functional theory (DFT) calculations and on 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. cathecol.[3] At low coverage, the isolated dopamine molecule prefers to bend towards the surface, coordinating the NH2 group to a Ti5c ion. Increasing the dopamine coverage, we observed unexpected effects and proton transfers that largely stabilize the self-assembled monolayer.
References
[1] T. Paunesku et al. Nat. Mater. 2003, 2, 343*346.
[2] T. Rajh et al. Nano Lett. 2004, 4, 1017*1023.
[3] L. Liu et al. J. Am. Chem. Soc. 2011, 133, 7816*7823.