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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spelling	oai:doaj.org-article:ff2241c6415841c7b86242dddcf9386c2021-11-25T18:30:42ZTime-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications10.3390/nano111129002079-4991https://doaj.org/article/ff2241c6415841c7b86242dddcf9386c2021-10-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/2900https://doaj.org/toc/2079-4991On 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.Yin-Pai LinInta IsakovičaAleksejs GopejenkoAnna IvanovaAleksandrs ZačinskisRoberts I. EglitisPavel N. D’yachkovSergei PiskunovMDPI AGarticleTiO<sub>2</sub> nanotubephotocatalysttime-dependent density functional theoryabsorption spectratransition contribution mapsChemistryQD1-999ENNanomaterials, Vol 11, Iss 2900, p 2900 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	TiO<sub>2</sub> nanotube photocatalyst time-dependent density functional theory absorption spectra transition contribution maps Chemistry QD1-999
spellingShingle	TiO<sub>2</sub> nanotube photocatalyst time-dependent density functional theory absorption spectra transition contribution maps Chemistry QD1-999 Yin-Pai Lin Inta Isakoviča Aleksejs Gopejenko Anna Ivanova Aleksandrs Začinskis Roberts I. Eglitis Pavel N. D’yachkov Sergei Piskunov Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications
description	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.
format	article
author	Yin-Pai Lin Inta Isakoviča Aleksejs Gopejenko Anna Ivanova Aleksandrs Začinskis Roberts I. Eglitis Pavel N. D’yachkov Sergei Piskunov
author_facet	Yin-Pai Lin Inta Isakoviča Aleksejs Gopejenko Anna Ivanova Aleksandrs Začinskis Roberts I. Eglitis Pavel N. D’yachkov Sergei Piskunov
author_sort	Yin-Pai Lin
title	Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications
title_short	Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications
title_full	Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications
title_fullStr	Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications
title_full_unstemmed	Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications
title_sort	time-dependent density functional theory calculations of n- and s-doped tio<sub>2</sub> nanotube for water-splitting applications
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/ff2241c6415841c7b86242dddcf9386c
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Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO<sub>2</sub> Nanotube for Water-Splitting Applications

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