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Dopamine Adsorption Configurations On Anatase (101) Surface

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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;
    Escuela de Ingeniería Química, 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)

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.

Suggested Citation

  • Arvids Stashans & Freddy Marcillo & Darwin Castillo, 2015. "Dopamine Adsorption Configurations On Anatase (101) Surface," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 22(04), pages 1-6.
    • Handle: RePEc:wsi:srlxxx:v:22:y:2015:i:04:n:s0218625x15500523
    DOI: 10.1142/S0218625X15500523
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    Keywords

    DFT+U; TiO2anatase; dopamine; adsorption;
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