DOPAMINE ADSORPTION CONFIGURATIONS ON ANATASE (101) SURFACE

Arvids Stashans (), Freddy Marcillo and Darwin Castillo
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Arvids Stashans: Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador
Freddy Marcillo: Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador;
Darwin Castillo: Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

Surface Review and Letters (SRL), 2015, vol. 22, issue 04, 1-6

Abstract: Present work is based on the density functional theory (DFT) and generalized gradient approximation studies. Different adsorption geometries of dopamine,C8H11O2N, on the anatase (101) surface have been considered and carefully investigated. Bidentate chelating configuration with two molecular oxygens binding to the same surface titanium has been found to be the equilibrium case. TheTi–Odistances for this configuration are obtained to be equal to 2.23 and 2.37 Å, respectively.

Keywords: DFT+U; TiO2anatase; dopamine; adsorption (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500523

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