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Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO(2) Nanotube for Water-Splitting Applications
On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N- and S-doped, and N+S-codoped anatase TiO [Formula: see text] nanotubes of 1 nm-diameter. The host O atoms of the pristine Ti...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8625808/ https://www.ncbi.nlm.nih.gov/pubmed/34835664 http://dx.doi.org/10.3390/nano11112900 |