Water splitting catalyzed by titanium dioxide decorated with plasmonic nanoparticles

Gellé, Alexandra; Moores, Audrey

doi:10.1515/pac-2017-0711

Cited by 29 publications

(21 citation statements)

References 73 publications

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“…We first compared the band edge positions with the reduction potential of H + /H 2 (0.0 V vs. NHE) and the oxidation potential of O 2 /H 2 O (+1.23 V vs. NHE). From the PBE and scPBE+ U results, the VBMs of the rutile (110) surface lie at a lower potential than the oxidation potential of O 2 /H 2 O, which is inconsistent with a previous experimental finding that TiO 2 is one of the most-active water-splitting photocatalyst materials (Zhao and Liu, 2014; Ge et al, 2016; Gellé and Moores, 2017). In contrast, PBE0 and scPBE0 provided reasonable band edge positions that would energetically allow reduction and oxidation of the water molecule.…”

Section: Resultscontrasting

confidence: 73%

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

et al. 2019

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To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional density functional theory (DFT) requires a solution to mitigate its well-known bandgap underestimation problem. Hybrid functional and Hubbard U correction are computationally efficient methods to overcome this limitation, however, the results are largely dependent on the choice of parameters. In this study, we employed recently developed self-consistent approaches, which enable non-empirical determination of the parameters, to investigate TiO2 interfacial systems—the most prototypical photocatalytic systems. We investigated the structural, electronic, and optical properties of rutile and anatase phases of TiO2. We found that the self-consistent hybrid functional method predicts the most reliable structural and electronic properties that are comparable to the experimental and high-level GW results. Using the validated self-consistent hybrid functional method, we further investigated the band edge positions between rutile and anatase surfaces in a vacuum and electrolyte medium, by coupling it with the Poisson-Boltzmann theory. This suggests the possibility of a transition from the straddling-type to the staggered-type band alignment between rutile and anatase phases in the electrolyte medium, manifested by the formation of a Stern-like layer at the interfaces. Our study not only confirms the efficacy of the self-consistent hybrid functional method by reliably predicting the electronic structure of photoactive interfaces, but also elucidates a potentially dramatic change in the band edge positions of TiO2 in aqueous electrolyte medium which can extensively affect its photophysical properties.

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Section: Resultscontrasting

confidence: 73%

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

et al. 2019

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“…However, there are also two major drawbacks that intrinsically impair the efficiency of pure TiO 2 -based photocatalysts: the first is a band gap of ≈3.0-3.2 eV which limits photon absorption to the UV spectrum and thus to the small fraction of ≈5% solar photon energy [2,40]; the second is relatively fast recombination rates of photogenerated electron-hole pairs due to their limited mobility and short lifetimes [2,41]. There are numerous approaches to address these two issues including metal and/or nonmetal-doping [40,42,43] (to partially replace either the Ti 4+ and/or O 2− sites), heterojunction formation [20,44], Z-schemes [45,46], decoration with quantum dots [47] and-with more recent success-hydrogenation towards "black" TiO 2 [48] or introduction of surface plasmon resonance (SPR) active noble metal nanoparticles (NPs) [41,[49][50][51][52][53]. To develop TiO 2 photocatalysts, it is, therefore, necessary to address both origins-structure and intrinsic optoelectrochemical properties.…”

Section: Introductionmentioning

confidence: 99%

“…At a later stage of this study, the electrochemical deposition (ED) of SPR-active Au-NPs is outlined. The basic appeal of decorating TiO 2 with such NPs is that both major drawbacks can be tackled simultaneously: Visible-light response can be attained via the SPR effect plus subsequent injection of hot electrons into the conduction band of TiO 2 [54] (where they can be consumed for reduction processes [55,56]) and improved electron/hole separation, since the metal-TiO 2 interface forms a Schottky barrier thus decelerating charge carrier recombination [41,51]. SPR features are not only size and shape dependent [57], but the surrounding chemical environment and its interaction with the NPs also plays a crucial role.…”

Section: Introductionmentioning

confidence: 99%

Multi-Layered Mesoporous TiO2 Thin Films: Photoelectrodes with Improved Activity and Stability

2019

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This work aims at the identification of porous titanium dioxide thin film (photo)electrodes that represent suitable host structures for a subsequent electrodeposition of plasmonic nanoparticles. Sufficient UV absorption and electrical conductivity were assured by adjusting film thickness and TiO 2 crystallinity. Films with up to 10 layers were prepared by an evaporation-induced self-assembly (EISA) method and layer-by-layer deposition. Activities were tested towards the photoelectrochemical oxidation of water under UV illumination. Enhanced activities with each additional layer were observed and explained with increased amounts of immobilized TiO 2 and access to more active sites as a combined effect of increased surface area, better crystallinity and improved transport properties. Furthermore, films display good electrochemical and mechanical stability, which was related to the controlled intermediate thermal annealing steps, making these materials a promising candidate for future electrochemical depositions of plasmonic noble metal nanoparticles that has been further demonstrated by incorporation of gold.

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“…[7][8][9] However, due to the abundance of sunlight and water in our ecosystem, they are considered as the most plentiful sources of elegant and viable energy. [10][11][12] In the past few decades, many of the solar energy conversion methods including photocatalytic oxygen evolution reaction via water splitting using semiconductor photocatalysts and solar energy has drawn much attention. Due to multi-electron transfer process and the large overpotential involved, molecular oxygen (OÀ O bond) formation is a kinetically slow process [13] in the overall water splitting.…”

Section: Introductionmentioning

confidence: 99%

“…There are several renewable energy sources available in nature, like wind, geothermal, hydropower and solar, but each of them has some limitations like problems in their storage and high cost . [7–9] However, due to the abundance of sunlight and water in our ecosystem, they are considered as the most plentiful sources of elegant and viable energy . In the past few decades, many of the solar energy conversion methods including photocatalytic oxygen evolution reaction via water splitting using semiconductor photocatalysts and solar energy has drawn much attention.…”

Section: Introductionmentioning

confidence: 99%

A New Porous Ni‐W Mixed Metal Phosphonate Open Framework Material for Efficient Photoelectrochemical OER

2020

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Photoelectrochemical water oxidation or oxygen evolution reaction (PEC‐OER) at the semiconductor surfaces has attracted huge attention over the years as it plays key role for energetically demanding processes like fuel cells, water splitting, and rechargeable metal‐air batteries. Thus, development of sustainable, abundant and economical semiconductor nanomaterials as the catalyst for photoelectrochemical water oxidation reaction is very challenging in achieving high efficiency in the overall water splitting reaction. Herein, we report a new porous Ni−W mixed metal phosphonate material NiWPPA‐4 with open framework structure through simple hydrothermal route and its crystalline framework has been indexed into a new orthorhombic crystal with unit cell dimensions: a=14.5506 Å, b=17.6445 Å, c=20.1766 Å and α=β=γ=90°. NiWPPA‐4 has been successfully utilized for photoelectrochemical OER from moderately basic medium [1(M) KOH] under constant irradiation of 100 mWcm−1 light source. Semiconducting property together with nanoscale porosity in the Ni−W mixed metal phosphonate is responsible for photoelectrochemical OER in alkaline pH. To the best of our knowledge it is the first report on a mixed metal phosphonate material, which showed excellent catalytic activity in the photoelectrochemical OER. The onset‐potential of NiWPPA‐4 prepared over ITO coated glass was only −410 mV vs Ag/AgCl and the oxygen evolution rate is 275 μmol g−1. This study thus established efficient photoelectrochemical OER on porous mixed‐metal phosphonates and offer opportunities for the utilization of metal phosphonates as potential photocatalyst in the energy conversion processes.

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Water splitting catalyzed by titanium dioxide decorated with plasmonic nanoparticles

Cited by 29 publications

References 73 publications

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

Multi-Layered Mesoporous TiO2 Thin Films: Photoelectrodes with Improved Activity and Stability

A New Porous Ni‐W Mixed Metal Phosphonate Open Framework Material for Efficient Photoelectrochemical OER

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