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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Autores principales: Yin-Pai Lin, Inta Isakoviča, Aleksejs Gopejenko, Anna Ivanova, Aleksandrs Začinskis, Roberts I. Eglitis, Pavel N. D’yachkov, Sergei Piskunov
Formato: article
Lenguaje:EN
Publicado: MDPI AG 2021
Materias:
TiO<sub>2</sub> nanotube
photocatalyst
time-dependent density functional theory
absorption spectra
transition contribution maps
Chemistry
QD1-999
Acceso en línea:https://doaj.org/article/ff2241c6415841c7b86242dddcf9386c
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Sumario: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" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> nanotubes of 1 nm-diameter. The host O atoms of the pristine TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> nanotube were substituted by N and S atoms to evaluate the influence of dopants on the photocatalytic properties of hollow titania nanostructures. The charge transition mechanism promoted by dopants positioned in the nanotube wall clearly demonstrates the constructive and destructive contributions to photoabsorption by means of calculated transition contribution maps. Based on the results of our calculations, we predict an increased visible-light-driven photoresponse in N- and S-doped and the N+S-codoped TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> nanotubes, enhancing the efficiency of hydrogen production in water-splitting applications.

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