First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
| Autor: | Cecilia Ines Nora Morgade, Gabriela Fernanda Cabeza |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Anatase
General Computer Science Ciencias Físicas CODOPING ELECTRONIC STRUCTURE General Physics and Astronomy 02 engineering and technology Electronic structure Crystal structure Otras Ciencias Físicas 010402 general chemistry 01 natural sciences Dissociation (chemistry) Computational chemistry Specific surface area General Materials Science DENSITY FUNCTIONAL THEORY Valence (chemistry) Dopant Chemistry General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Computational Mathematics Mechanics of Materials Chemical physics WATER SPLITTING TIO2 Density functional theory 0210 nano-technology CIENCIAS NATURALES Y EXACTAS |
| Zdroj: | Computational Materials Science. 127:204-210 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2016.10.038 |
| Popis: | In this study, theoretical results of structural, electronic and magnetic properties of codoped anatase TiO2 using metals (Pt, V) and nonmetals (C, N) to obtain insight into the codoping effect are reported. Results of monodoped systems with N, C, V and Pt are also reported. The way different pairs of metal-nonmetal dopants affect the positions of the edge of the valence and conduction bands, and consequently their redox potential in the search for the best candidate for water splitting into H2 and O2 has also been studied. In this sense, density functional calculations show that the particular case of Pt-C@Ti codoped TiO2 would be the most efficient for the mentioned reaction. In addition, it is pointed out that the formation of particular structures observed is due to the interaction metal-nonmetal (M-NM) rather than the particular nature of the foreign atoms. The analysis also shows that the systems presenting the highest interplanar spacing in the crystal structure are V-C@O and Pt-C@O, unlike Pt-N@O that has not shown significant modifications. This could translate into an enhancement in the specific surface area, particularly observed in the case of V-C@O. Fil: Morgade, Cecilia Ines Nora. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina |
| Databáze: | OpenAIRE |
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