DOPAMINE ADSORPTION CONFIGURATIONS ON ANATASE (101) SURFACE
| Autor: | Arvids Stashans, Freddy Marcillo, Darwin Castillo |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Surface (mathematics)
Work (thermodynamics) Anatase Materials science Denticity Inorganic chemistry chemistry.chemical_element Surfaces and Interfaces Condensed Matter Physics Surfaces Coatings and Films Adsorption chemistry adsorption Materials Chemistry Physical chemistry Chelation Density functional theory DFT+U TiO2 anatase dopamine adsorption Titanium |
| Zdroj: | Repositorio Universidad Técnica Particular de Loja Universidad Técnica Particular de Loja instacron:UTPL |
| Popis: | Present work is based on the density functional theory (DFT) and generalized gradient approximation studies. Different adsorption geometries of dopamine, C 8 H 11 O 2 N , 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. The Ti – O distances for this configuration are obtained to be equal to 2.23 and 2.37 Å, respectively. |
| Databáze: | OpenAIRE |
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