Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications

Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> 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<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML"...

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Bibliographic Details
Main Authors: Yin-Pai Lin, Inta Isakoviča, Aleksejs Gopejenko, Anna Ivanova, Aleksandrs Začinskis, Roberts I. Eglitis, Pavel N. D’yachkov, Sergei Piskunov
Format: Article
Language:English
Published: MDPI AG 2021-10-01
Series:Nanomaterials
Subjects:
TiO<sub>2</sub> nanotube
photocatalyst
time-dependent density functional theory
absorption spectra
transition contribution maps
Online Access:https://www.mdpi.com/2079-4991/11/11/2900

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https://www.mdpi.com/2079-4991/11/11/2900

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