SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(ii) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation

Iwaszuk, Anna; Nolan, Michael

doi:10.1039/c3ta10647k

Cited by 54 publications

(62 citation statements)

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“…the size of the red shift can be up to 0.73 eV which is consistent with the large reduction in the energy gap predicted from our simulations in ref [86] . The same authors also modified…”

Section: Surface Modification Of Tio2: Synergies Between Theory and Esupporting

confidence: 78%

“…(a), (b): reproduced from [86] , 2013, The Royal Society of Chemistry (c), (d): reproduced from [87] , 2013, The Royal Society of Chemistry…”

Section: + To Induce Visible Light Absorptionmentioning

confidence: 99%

“…These are characterised by a distorted atomic structure that has been described in detail over the last decade [104,105] detailed results for other SnOx and PbOx nanoclusters on anatase and rutile are described in refs. [86,87,90,91] . All SnOx and PbOx nanoclusters adsorb strongly at the anatase (001) [105] .…”

Section: + To Induce Visible Light Absorptionmentioning

confidence: 99%

“…Valentin and Selloni described this model for anatase [82] (see also refs [83,84] ) and we have used it extensively in understanding different modifications of TiO2 with nanoclusters [81,[85][86][87] . Figure 7 shows the spin density from the relaxed triplet state for a selection of free and supported TiO2 nanoclusters; ref [81] shows a more extensive set of nanoclusters and see also ref [88] for high level DFT results on electron-hole localisation in TiO2 nanoclusters, showing consistency between the different DFT approaches and models.…”

Section: Tio2 Nanocluster Modified Rutile Tio2 As a Model System For mentioning

confidence: 99%

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Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO₂

et al. 2016

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Type of publicationArticle (peer-reviewed) AbstractThis progress review describes our work on the design of new TiO2 based photocatalysts. The key concept is the formation of composite structures through the modification of anatase and rutile TiO2 with molecular-sized nanoclusters of metals oxides. Our density functional theory (DFT) level simulations have been compared with experimental work synthesizing and characterizing surface modified TiO2. We use DFT to show that nanoclusters of metal oxides such as TiO2, SnO/SnO2, PbO/PbO2, ZnO and CuO are stable when adsorbed at rutile and anatase surfaces and can lead to a significant red shift in the absorption edge which will induce visible light absorption; this is the first requirement for a useful photocatalyst. We determine the origin of the red shift and the fate of excited electrons and holes. For p-block metal oxides the oxidation state of Sn and Pb can be used to modify the magnitude of the red shift and its mechanism. We describe comparisons of recent experimental studies of surface modified TiO2 that validate our DFT simulations. These nanocluster-modified TiO2 structures 2 form the basis of a new class of photocatalysts which will be useful in oxidation reactions and with a correct choice of nanocluster modified can be applied to other reactions.

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“…the size of the red shift can be up to 0.73 eV which is consistent with the large reduction in the energy gap predicted from our simulations in ref [86] . The same authors also modified…”

Section: Surface Modification Of Tio2: Synergies Between Theory and Esupporting

confidence: 78%

“…(a), (b): reproduced from [86] , 2013, The Royal Society of Chemistry (c), (d): reproduced from [87] , 2013, The Royal Society of Chemistry…”

Section: + To Induce Visible Light Absorptionmentioning

confidence: 99%

Section: + To Induce Visible Light Absorptionmentioning

confidence: 99%

Section: Tio2 Nanocluster Modified Rutile Tio2 As a Model System For mentioning

confidence: 99%

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Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO₂

et al. 2016

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“…Furthermore, the excess spin density showed an excess spin electron on each Fe in the adsorbed FeO x ( x = 1, 2, 3) with no unpaired electrons on the Ti surface . A significant charge separation of the charge carriers onto the surface of the anatase TiO 2 and the Sn(II)O nanocluster was observed . In addition, the spin density showed a localized hole on the two SnO bonds.…”

Section: Recent Progress In the Design Of Semiconductor Photocatalystmentioning

confidence: 93%

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

Opoku

Govender

Sittert

et al. 2017

Advanced Sustainable Systems

188

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Photocatalytic approaches in the visible region show promising potential in photocatalytic water splitting and water treatment to boost water purification efficiency. For this reason, developing cost‐effective and efficient photocatalysts for environmental remediation is a growing need, and semiconductor photocatalysts have now received more interest owing to their excellent activity and stability. Recently, several metal oxides, sulfides, and nitrides‐based semiconductors for water splitting and photodegradation of pollutants have been developed. However, the existing challenges, such as high over potential, wide band gap as well as fast recombination of charge carriers of most of the semiconductors limit their photocatalytic properties. This review summarizes the recent state‐of‐the‐art first‐principles research progress in the design of effective visible‐light‐response semiconductor photocatalysts through several modification processes with a focus on density functional theory (DFT) calculations. Recent developments to the exchange‐correlation effect, such as hybrid functionals, DFT + U as well as methods beyond DFT are also emphasized. Recent discoveries on the origin, fundamentals, and the underlying mechanisms of the interfacial electron transfer, band gap reduction, enhanced optical absorption, and electron–holes separation are presented. Highlights on the challenges and proposed strategies in developing advanced semiconductor photocatalysts for the application in water splitting and degradation of pollutants are proposed.

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Improved Polarization in the Sr₆Cd₂Sb₆O₇Se₁₀ Oxyselenide through Design of Lateral Sublattices for Efficient Photoelectric Conversion

Wang

Zhang

et al. 2022

Angewandte Chemie

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Highly‐polarizable materials are favorable for photoelectric conversion due to their efficient charge separation, while precise design of them is still a big challenge. Herein a novel polar oxyselenide, Sr6Cd2Sb6O7Se10, is rationally designed. It contains lateral sublattices of polarizable [Sb2OSe4]4− chains and highly‐orientated [CdSe3]4− chains. The intense polarization was evaluated by significant second‐harmonic generation (SHG) signal (maximum: 12.6×AgGaS2) in broad spectrum range. The polarization was found to mainly improve the carrier separation with a much longer recombination lifetime (76.5 μs) than that of the nonpolar compound Sr2Sb2O2Se3 (18.0 μs), resulting in better photoelectric performance. The single‐crystal photoelectric device exhibited excellent response covering broad spectrum in 500–1000 nm with stable reproducibility. This work provides some new insights into the structure design of highly‐polarizable heteroanionic materials for photoelectric conversion.

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SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(ii) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation

Abstract: Original citationIwaszuk Journal Name

Cited by 54 publications

References 58 publications

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO₂

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO₂

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

Improved Polarization in the Sr₆Cd₂Sb₆O₇Se₁₀ Oxyselenide through Design of Lateral Sublattices for Efficient Photoelectric Conversion

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SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(ii) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation

Abstract: Original citationIwaszuk Journal Name

Cited by 54 publications

References 58 publications

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2

Recent Progress in the Development of Semiconductor‐Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

Improved Polarization in the Sr6Cd2Sb6O7Se10 Oxyselenide through Design of Lateral Sublattices for Efficient Photoelectric Conversion

Contact Info

Product

Resources

About

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO₂

Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO₂

Improved Polarization in the Sr₆Cd₂Sb₆O₇Se₁₀ Oxyselenide through Design of Lateral Sublattices for Efficient Photoelectric Conversion