DFT Analysis of the Adsorption of Phenol on the Nonpolar (101̅0) ZnO Surface
| Autor: | Frank Maldonado, Luis Villamagua, Richard Rivera |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Surface (mathematics)
Work (thermodynamics) Materials science Band gap Charge (physics) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound General Energy Adsorption chemistry Dissociative chemisorption Chemical physics Phenol Molecule Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 123:12296-12304 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | In this work, a study of the molecular adsorption and geometry of phenol on the nonpolar (1010) ZnO surface has been carried out. In an attempt to reproduce a more realistic system, an oxygen vacancy has been introduced in the surface, which leads to an increase in the band gap, from 1.16 eV for the pristine surface to 1.38 eV in the defective one, and a local level within the band gap, which corresponds to an F-center type. Calculations performed after the introduction of a phenol molecule in different configurations over the surface suggest that dissociative chemisorption is the main phenomena, with two interesting scenarios: first, the charge can be transferred from the molecule toward the surface, and vice versa, depending on the adsorption site. |
| Databáze: | OpenAIRE |
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