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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, RASHID MOHD YUSOFF, Nektarios N. Lathiotakis, Athanassios G. Coutsolelos, Dimitris Davazoglou, Maria Vasilopoulou, Alexander Chroneos

Scientific Reports, Volume: 11, Issue: 1

Swansea University Author: RASHID MOHD YUSOFF

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DOI (Published version): 10.1038/s41598-021-81979-x

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...

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Published in: Scientific Reports
ISSN: 2045-2322
Published: Springer Science and Business Media LLC 2021
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URI: https://cronfa.swan.ac.uk/Record/cronfa60387
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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&#x2013;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&#x2013;Vis absorption and scanning electron microscopy (SEM) measurements, have been conducted. The observations suggest that the oxide&#x2019;s band gap is reduced upon halogen doping, particularly for chlorine, making this material promising for energy harvesting devices. 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spelling 2022-08-03T15:43:09.5140954 v2 60387 2022-07-05 Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach 9c1236b776cfe557fea0d7f75de15b01 RASHID MOHD YUSOFF RASHID MOHD YUSOFF true false 2022-07-05 SPH 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. Journal Article Scientific Reports 11 1 Springer Science and Business Media LLC 2045-2322 11 3 2021 2021-03-11 10.1038/s41598-021-81979-x COLLEGE NANME Physics COLLEGE CODE SPH Swansea University Another institution paid the OA fee P.P.F., M.V., D.D. and A.C. are grateful for LRF ICON funding from the Lloyd’s Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research. The authors N.K. and N.N.L. acknowledge support by the projects (i) “nanoporous GrAphene membrane made without TransfEr for gas Separation—GATES” (MIS 5041612), (ii) “Advanced Materials and Devices” (MIS 5002409) and (iii) “National Infrastructure in Nanotechnology, Advanced Materials and Micro-Nanoelectronics” (MIS 5002772), funded by the Operational Program “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014-2020), co-financed by Greece and the European Union (European Regional Development Fund). A.C. acknowledges support from European Union’s H2020 Programme under Grant Agreement no 824072- HARVESTORE. 2022-08-03T15:43:09.5140954 2022-07-05T17:09:48.3588698 Faculty of Science and Engineering School of Biosciences, Geography and Physics - Physics Petros-Panagis Filippatos 1 Anastasia Soultati 2 Nikolaos Kelaidis 3 Christos Petaroudis 4 Anastasia-Antonia Alivisatou 5 Charalampos Drivas 6 Stella Kennou 7 Eleni Agapaki 8 Georgios Charalampidis 9 RASHID MOHD YUSOFF 10 Nektarios N. Lathiotakis 11 Athanassios G. Coutsolelos 12 Dimitris Davazoglou 13 Maria Vasilopoulou 14 Alexander Chroneos 15 60387__24458__155d0a961ed241aab00532528ce2d477.pdf 60387.VOR.pdf 2022-07-05T17:14:56.5015424 Output 3764443 application/pdf Version of Record true © Te Author(s) 2021. This article is licensed under a Creative Commons Attribution 4.0 International License true eng http://creativecommons.org/licenses/by/4.0/
title Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
spellingShingle Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
RASHID MOHD YUSOFF
title_short Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
title_full Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
title_fullStr Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
title_full_unstemmed Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
title_sort Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: a theoretical and experimental approach
author_id_str_mv 9c1236b776cfe557fea0d7f75de15b01
author_id_fullname_str_mv 9c1236b776cfe557fea0d7f75de15b01_***_RASHID MOHD YUSOFF
author RASHID MOHD YUSOFF
author2 Petros-Panagis Filippatos
Anastasia Soultati
Nikolaos Kelaidis
Christos Petaroudis
Anastasia-Antonia Alivisatou
Charalampos Drivas
Stella Kennou
Eleni Agapaki
Georgios Charalampidis
RASHID MOHD YUSOFF
Nektarios N. Lathiotakis
Athanassios G. Coutsolelos
Dimitris Davazoglou
Maria Vasilopoulou
Alexander Chroneos
format Journal article
container_title Scientific Reports
container_volume 11
container_issue 1
publishDate 2021
institution Swansea University
issn 2045-2322
doi_str_mv 10.1038/s41598-021-81979-x
publisher Springer Science and Business Media LLC
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Biosciences, Geography and Physics - Physics{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Biosciences, Geography and Physics - Physics
document_store_str 1
active_str 0
description 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.
published_date 2021-03-11T04:18:27Z
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score 11.016503

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