Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure

Garg, Priyanka; Bhauriyal, Preeti; Mahata, Arup; Rawat, Kuber Singh; Pathak, Biswarup

doi:10.1002/cphc.201801051

Cited by 20 publications

(16 citation statements)

References 78 publications

(100 reference statements)

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“…This indicates that the pristine CdS NT is not efficient for the HER. Figure shows that Δ G H has been reduced significantly for all TM@CdS NTs compared to the pristine CdS NT and bulk CdS surface (1.20 V), respectively . This implies that all TM@CdS NTs are efficient for reducing the reaction overpotential of HER.…”

Section: Resultsmentioning

confidence: 80%

“…Interestingly, most of these metals are efficient to reduce the reaction overpotential significantly compared to pure CdS NT (1.55 V) and the bulk CdS surface (1.65 V). 27 Figure 4 shows the free-energy profile of OER on the most active Pd@CdS NT and the least active Os@CdS NT surface with respect to pristine CdS NTs. The reason behind the lesser activity of Os compared to pristine CdS NTs is the strong interaction with the O* intermediate, as evident from their adsorption energy values.…”

Section: Modelling and Computational Methodsmentioning

confidence: 99%

“…30,31 In spite of the significant enhancement in photocatalytic activity exhibited by these CdS nanostructures including NTs, the electro-catalytic activity of CdS nanostructures has not been improved considerably for the OER/HER because of the high overpotential compared to the state-of-theart catalysts. 27 Therefore, it is extremely important to look for alternative methods to improve the performance of CdS for the water-splitting reaction. Doping heteroatoms is an efficient approach to tune the electronic properties of materials for various applications.…”

Section: Introductionmentioning

confidence: 99%

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Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting

Garg¹,

Nair²,

Rawat³

et al. 2019

J. Phys. Chem. C

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Exploring novel catalyst materials for water-splitting reaction is far-reaching in the current research scenario. CdS-derived nanostructures have been identified as potential catalysts for water splitting for decades. Realizing the competence of transition-metal (TM) doping in the desirable tuning of the properties of nanostructures, we have studied the catalytic activity of late TM (TM = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au)-doped CdS nanotubes (TM@CdS NTs) for both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). Systematic screening of stability as well as activity among the doped NT structures is carried out, and the results are compared with pristine CdS NT and bulk CdS. The doping of TMs is found to be accompanied by an enhancement of impurity d states near the Fermi level, suggesting an efficient electrocatalytic activity. Majority of TM-doped structures are associated with significant stability and are observed to improve both OER and HER activities. Activity analysis places Pd@CdS and Ru@CdS as optimal catalysts for OER and HER, respectively, with the lowest overpotential, outperforming pristine CdS NTs as well as bulk CdS. The origin of the activity trend is attributed to the differences in the interaction with the reaction intermediates across the series of doped NT structures. A complete scrutiny of energetics of elementary reactions for all TM@CdS NT structures is provided, and an activity plot is constructed to have a correlation between overpotential and adsorption energetics.

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Section: Resultsmentioning

confidence: 80%

Section: Modelling and Computational Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting

Garg¹,

Nair²,

Rawat³

et al. 2019

J. Phys. Chem. C

Self Cite

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“…Transition metal surface such as CdS [69][70][71], CdSe [72], MoS 2 [73][74][75], and WS 2 [76][77][78] has been demonstrated as potential catalysts for electrocatalytic and photocatalytic HER. Therefore, the coupling of these materials with Ti 3 C 2 T x might produce the composite with unprecedented performance in photocatalytic HER.…”

Section: Couple With Transient Metal Sulfides (Tmss)mentioning

confidence: 99%

Novel Architecture Titanium Carbide (Ti3C2Tx) MXene Cocatalysts toward Photocatalytic Hydrogen Production: A Mini-Review

Nguyen

et al. 2020

Nanomaterials

126

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Low dimensional transition metal carbide and nitride (MXenes) have been emerging as frontier materials for energy storage and conversion. Ti3C2Tx was the first MXenes that discovered and soon become the most widely investigated among the MXenes family. Interestingly, Ti3C2Tx exhibits ultrahigh catalytic activity towards the hydrogen evolution reaction. In addition, Ti3C2Tx is electronically conductive, and its optical bandgap is tunable in the visible region, making it become one of the most promising candidates for the photocatalytic hydrogen evolution reaction (HER). In this review, we provide comprehensive strategies for the utilization of Ti3C2Tx as a catalyst for improving solar-driven HER, including surface functional groups engineering, structural modification, and cocatalyst coupling. In addition, the reaming obstacle for using these materials in a practical system is evaluated. Finally, the direction for the future development of these materials featuring high photocatalytic activity toward HER is discussed.

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“…g-CN is another example 54 , which shows good activity for OER (but not HER). In addition, the CdS nanotube 55 has larger HER and OER overpotentials (as compared with the BeN 2 monolayer). The present state-of-the-art photocatalysts uses various surface engineering strategies or Z-scheme processes.…”

Section: Hydrogen Evolution Reaction (Her)mentioning

confidence: 99%

Theoretical investigation on $$\hbox {BeN}_{{2}}$$ monolayer for an efficient bifunctional water splitting catalyst

Kishore

Varunaa

Bayani

et al. 2020

Sci Rep

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The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed that the oxygen evolution reaction will occur at, and above, the potential of 2.06 V (against the NHE) as all elementary steps are exergonic. In the case of the hydrogen evolution reaction, a potential of 0.52 V, or above, was required to make the reaction take place spontaneously. Interestingly, the calculated valence band edge and conduction band edge positions for a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer are located at the potential of 2.60 V and 0.56 V, respectively. This indicates that the photo-generated holes in the valence band can oxidize water to oxygen, and the photo-generated electrons in the conduction band can spontaneously reduce water to hydrogen. Hence, the results from the present theoretical investigation show that the $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer is an efficient bifunctional water-splitting catalyst, without the need for any co-catalyst.

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Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure

Cited by 20 publications

References 78 publications

Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting

Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting

Novel Architecture Titanium Carbide (Ti3C2Tx) MXene Cocatalysts toward Photocatalytic Hydrogen Production: A Mini-Review

Theoretical investigation on $$\hbox {BeN}_{{2}}$$ monolayer for an efficient bifunctional water splitting catalyst

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