Synthesis and Characterization of CuV2O6 and Cu2V2O7: Two Photoanode Candidates for Photoelectrochemical Water Oxidation

Guo, Wenlong; Chemelewski, William D.; Mabayoje, Oluwaniyi; Xiao, Peng; Zhang, Yunhuai; Mullins, C. Buddie

doi:10.1021/acs.jpcc.5b07219

Cited by 114 publications

(130 citation statements)

References 51 publications

(83 reference statements)

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“…3 identifies the band-character parameters as important descriptors for understanding and designing improved materials in this class. Additional characterization of the Cu-based phases discovered by this pipeline has been reported by us (32) and others (33), and we note that the collection of discoveries motivates additional studies, including (i) the exploitation of band-edge tuning to optimize energetics, (ii) the characterization of photoactivity over the full solar spectrum, and (iii) the engineering of electrochemical stability through choice of operating pH and protective or self-passivating layers, all of which are enabled by the range of vanadate chemistries identified by the pipeline. The characterization and optimization of stability is paramount to establishing a deployable photoanode, an area requiring concerted future theory and experimental effort, particularly due to the recently demonstrated propensity for ternary oxides to self-passivate under operational conditions (34).…”

Section: Significancesupporting

confidence: 53%

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Yan

Suram

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

177

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The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2-2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO 4 structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishes ternary metal vanadates as a prolific class of photoanode materials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory-experiment pipeline as a prolific approach to materials discovery. solar fuels materials | density-functional theory | high-throughput experiments | complex oxides | photocatalysis T he use of predictive simulation in combination with experiments for the accelerated discovery and rational design of functional materials is a challenge of significant contemporary interest. High-throughput computing and materials databases (1-3), largely based on density-functional theory (DFT), have recently enabled rapid screening of solid-state compounds with simulation for multiple properties and functionalities (4-10). Since their advent just a few years ago, these DFT-based databases and analytics tools have already been used to identify more than 20 new functional materials that were later confirmed by experiments across a number of applications (8), motivating concerted efforts to validate theory predictions with experiments (11). However, in photoelectrochemistry for the renewable synthesis of solar fuels, efficient metal-oxide photoanode materials--photoelectrocatalysts for the oxygen evolution reaction (OER)--remain critically missing (12). Forty years of experimental research has yielded just 16 metal-oxide photoanode compounds with band-gap energy in the desirable 1.2-2.8-eV range that strongly overlaps with the solar spectrum. Prior high-throughput computational screening studies have yet to expand this list (6, 7, 13), in part due to quantitative limitations in predictability of the electronic structure--especially band-gap energy, E g , and the valence band maximum (VBM) energy, E VBM --from the chemical composition and crystal structure. Our integration of ab initio theory with high-throughput experiments has yielded a most prolific materials discovery effort, as demonstrated by the identification of 12 water oxidation photoelectrocatalysts in the target band-gap range, including our recently reported 4 copper vanadates (14) and 8 additional metal vanadates reported here.Monoclinic BiVO 4 (15) has received substantial attention as a solar fuels photoanode material due to its promising OER photoactivity. It has a desirable 2.4-eV band...

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Section: Significancesupporting

confidence: 53%

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Yan

Suram

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

177

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“…Precisely, for the n-type semiconductors, the conduction band edge could be positioned at slightly lower potential with respect to its flat band potential [34]. Therefore, the conduction band edge of WO 3 is expected to be placed at less than 0.1 V of its flat band potentials [35]. Based on the flat band edge potentials, the conduction band edge of undoped and Sn-doped WO 3 was determined to be at 0.44 and 1.11 V vs. RHE, respectively.…”

Section: Resultsmentioning

confidence: 99%

Structural, Optical, Band Edge and Enhanced Photoelectrochemical Water Splitting Properties of Tin-Doped WO3

Kalanur

2019

Catalysts

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The substitutional doping of tungsten oxide (WO3) with metal ions demonstrates a promising approach to enhance its photoelectrochemical (PEC) water splitting efficiency. In this article, the substitutional doping of Sn ions into WO3 lattice and its effect on optical, electrical, band edge, and PEC water splitting properties are explored. Sn-doped WO3 thin films were synthesized using a facile hydrothermal method. The characterization data reveal that the doping of Sn alters the morphology, induces multiple crystal phases, effects the crystal orientation, reduces the band gap, and increases the carrier density of WO3. With the uniform distribution of Sn ions in WO3 and the decreased charge transfer resistance at the electrode/electrolyte interface, the doped WO3 show notable enhancement in its PEC activity compared to the undoped WO3. The band edge study revealed that the introduction of Sn in WO3 lattice causes an increase in the energy distance between the valence band edge and Fermi level and, at the same time, induces a downward shift in both the valence and conduction band edges towards higher potentials with respect to reversible hydrogen electrode (RHE). Conclusively, this work shows significant and new insights about Sn-doped WO3 photoanodes and their influence on PEC water splitting efficiency.

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“…Thus, more attention should be paid to improve the photocurrent densities of a photoanode at lower potentials. In addition to WO 3 , α-Fe 2 O 3 , and BiVO 4 photoanodes, other metal oxide photoanodes such as CuWO 4 [216] , Bi 2 WO 6 [217] , TiFe 2 O 5 [218] , Bi 2 Mo 3 O 12 [217] , CuV 2 O 6 [219][220] , Cu 2 V 2 O 7 [219][220] , Cu 3 V 2 O 8 [221] , and FeVO 4 [222][223] have been developed in recent years.…”

Section: Discussionmentioning

confidence: 99%

Visible Light Responsive Metal Oxide Photoanodes for Photoelectrochemical Water Splitting: a Comprehensive Review on Rational Materials Design

Wang¹,

Tang²,

Wang³

2018

Journal of Inorganic Materials

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Photoelectrochemical (PEC) water splitting provides a "green" approach for hydrogen production.Photoanodes for water oxidation reactions are the bottleneck for PEC water splitting due to the involved thermodynamic and kinetic challenges. To obtain the target of 10% solar-to-hydrogen (STH) efficiency toward practical applications, efficient photoanodes should be developed. Owing to the intrinsic advantages of low cost, good light harvesting, low toxicity, and excellent (photo)-electrochemical stability, visible light responsive metal oxides such as WO 3 , α-Fe 2 O 3 and BiVO 4 have attracted great attention for potential photoanodes and significant achievements have been made in the past decades. In this review, the sate-of-the-art progresses of WO 3 , α-Fe 2 O 3 and BiVO 4 photoanodes are summarized with an emphasis on the rational materials design toward efficient PEC water splitting. Moreover, their applications in unassisted PEC water splitting systems are briefly introduced. The perspectives on the challenges and future development of visible light responsive metal oxide photoanodes are presented.

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Synthesis and Characterization of CuV₂O₆ and Cu₂V₂O₇: Two Photoanode Candidates for Photoelectrochemical Water Oxidation

Cited by 114 publications

References 51 publications

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Structural, Optical, Band Edge and Enhanced Photoelectrochemical Water Splitting Properties of Tin-Doped WO3

Visible Light Responsive Metal Oxide Photoanodes for Photoelectrochemical Water Splitting: a Comprehensive Review on Rational Materials Design

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