Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach

Petros Panagis Filippatos; Anastasia  Soultati; Nikolaos Kelaidis; Christos Petaroudis; Anastasia-Antonia Alivisatou; Charalampos Drivas; Stella Kennou; Eleni Agapaki; Georgios Charalampidis; Abd Rashid Bin  Mohd Yusoff; Nektarios Lathiotakis; Athanassios G. Coutsolelos; Dimitris Davazoglou; Maria Vasilopoulou; Alexander Chroneos

doi:10.1038/s41598-021-81979-x

Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach

Petros Panagis Filippatos, Anastasia Soultati, Nikolaos Kelaidis, Christos Petaroudis, Anastasia-Antonia Alivisatou, Charalampos Drivas, Stella Kennou, Eleni Agapaki, Georgios Charalampidis, Abd Rashid Bin Mohd Yusoff, Nektarios Lathiotakis, Athanassios G. Coutsolelos, Dimitris Davazoglou, Maria Vasilopoulou, Alexander Chroneos

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Abstract

Titanium dioxide (TiO2) has a strong photocatalytic activity in the ultra-violet part of the spectrum combined with excellent chemical stability and abundance. However, its photocatalytic efficiency is prohibited by limited absorption within the visible range derived from its wide band gap value and the presence of charge trapping states located at the band edges, which act as electron–hole recombination centers. Herein, we modify the band gap and improve the optical properties of TiO2 via co-doping with hydrogen and halogen. The present density functional theory (DFT) calculations indicate that hydrogen is incorporated in interstitial sites while fluorine and chlorine can be inserted both as interstitial and oxygen substitutional defects. To investigate the synergy of dopants in TiO2 experimental characterization techniques such as Fourier transform infrared (FTIR), X-ray diffraction (XRD), X-ray and ultra-violet photoelectron spectroscopy (XPS/UPS), UV–Vis absorption and scanning electron microscopy (SEM) measurements, have been conducted. The observations suggest that the oxide’s band gap is reduced upon halogen doping, particularly for chlorine, making this material promising for energy harvesting devices. The studies on hydrogen production ability of these materials support the enhanced hydrogen production rates for chlorine doped (Cl:TiO2) and hydrogenated (H:TiO2) oxides compared to the pristine TiO2 reference.

Original language	English
Article number	5700
Pages (from-to)	1-12
Number of pages	12
Journal	Scientific Reports
Volume	11
Issue number	1
DOIs	https://doi.org/10.1038/s41598-021-81979-x
Publication status	Published - 11 Mar 2021

Bibliographical note

This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

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Grant Agreement no 824072-HARVESTORE

ASJC Scopus subject areas

General

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1038/s41598-021-81979-x

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Cite this

Filippatos, P. P., Soultati, A., Kelaidis, N., Petaroudis, C., Alivisatou, A.-A., Drivas, C., Kennou, S., Agapaki, E., Charalampidis, G., Mohd Yusoff, A. R. B., Lathiotakis, N., Coutsolelos, A. G., Davazoglou, D., Vasilopoulou, M., & Chroneos, A. (2021). Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach. Scientific Reports, 11(1), 1-12. Article 5700. https://doi.org/10.1038/s41598-021-81979-x

Filippatos, PP, Soultati, A, Kelaidis, N, Petaroudis, C, Alivisatou, A-A, Drivas, C, Kennou, S, Agapaki, E, Charalampidis, G, Mohd Yusoff, ARB, Lathiotakis, N, Coutsolelos, AG, Davazoglou, D, Vasilopoulou, M & Chroneos, A 2021, 'Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach', Scientific Reports, vol. 11, no. 1, 5700, pp. 1-12. https://doi.org/10.1038/s41598-021-81979-x

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abstract = "Titanium dioxide (TiO2) has a strong photocatalytic activity in the ultra-violet part of the spectrum combined with excellent chemical stability and abundance. However, its photocatalytic efficiency is prohibited by limited absorption within the visible range derived from its wide band gap value and the presence of charge trapping states located at the band edges, which act as electron–hole recombination centers. Herein, we modify the band gap and improve the optical properties of TiO2 via co-doping with hydrogen and halogen. The present density functional theory (DFT) calculations indicate that hydrogen is incorporated in interstitial sites while fluorine and chlorine can be inserted both as interstitial and oxygen substitutional defects. To investigate the synergy of dopants in TiO2 experimental characterization techniques such as Fourier transform infrared (FTIR), X-ray diffraction (XRD), X-ray and ultra-violet photoelectron spectroscopy (XPS/UPS), UV–Vis absorption and scanning electron microscopy (SEM) measurements, have been conducted. The observations suggest that the oxide{\textquoteright}s band gap is reduced upon halogen doping, particularly for chlorine, making this material promising for energy harvesting devices. The studies on hydrogen production ability of these materials support the enhanced hydrogen production rates for chlorine doped (Cl:TiO2) and hydrogenated (H:TiO2) oxides compared to the pristine TiO2 reference.",

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AU - Alivisatou, Anastasia-Antonia

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AU - Charalampidis, Georgios

AU - Mohd Yusoff, Abd Rashid Bin

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AU - Coutsolelos, Athanassios G.

AU - Davazoglou, Dimitris

AU - Vasilopoulou, Maria

AU - Chroneos, Alexander

N1 - This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

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N2 - Titanium dioxide (TiO2) has a strong photocatalytic activity in the ultra-violet part of the spectrum combined with excellent chemical stability and abundance. However, its photocatalytic efficiency is prohibited by limited absorption within the visible range derived from its wide band gap value and the presence of charge trapping states located at the band edges, which act as electron–hole recombination centers. Herein, we modify the band gap and improve the optical properties of TiO2 via co-doping with hydrogen and halogen. The present density functional theory (DFT) calculations indicate that hydrogen is incorporated in interstitial sites while fluorine and chlorine can be inserted both as interstitial and oxygen substitutional defects. To investigate the synergy of dopants in TiO2 experimental characterization techniques such as Fourier transform infrared (FTIR), X-ray diffraction (XRD), X-ray and ultra-violet photoelectron spectroscopy (XPS/UPS), UV–Vis absorption and scanning electron microscopy (SEM) measurements, have been conducted. The observations suggest that the oxide’s band gap is reduced upon halogen doping, particularly for chlorine, making this material promising for energy harvesting devices. The studies on hydrogen production ability of these materials support the enhanced hydrogen production rates for chlorine doped (Cl:TiO2) and hydrogenated (H:TiO2) oxides compared to the pristine TiO2 reference.

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Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach

Abstract

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UN SDGs

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