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...

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Detalles Bibliográficos
Autores principales: Lin, Yin-Pai, Isakoviča, Inta, Gopejenko, Aleksejs, Ivanova, Anna, Začinskis, Aleksandrs, Eglitis, Roberts I., D’yachkov, Pavel N., Piskunov, Sergei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8625808/
https://www.ncbi.nlm.nih.gov/pubmed/34835664
http://dx.doi.org/10.3390/nano11112900

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