Janus PtSSe-based van der Waals heterostructures for direct Z-scheme photocatalytic water splitting

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 66, С. 268 - 277

Опубликована: Апрель 13, 2024

Язык: Английский

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Design and evaluation of Y2Te2I2 monolayer: A promising 2D photocatalytic water splitter

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 106, С. 1066 - 1075

Опубликована: Фев. 8, 2025

Язык: Английский

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Janus monolayer SiXY (X = P, as and Sb, Y = N, P, As) for photocatalytic water splitting

Applied Surface Science, Год журнала: 2023, Номер 621, С. 156883 - 156883

Опубликована: Март 2, 2023

Язык: Английский

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First-principles study on the optoelectronic and photocatalytic properties of the C2h-Janus Al2XY(X/Y S, Se and Te) monolayers

Materials Today Chemistry, Год журнала: 2024, Номер 35, С. 101913 - 101913

Опубликована: Янв. 1, 2024

Язык: Английский

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Photocatalytic water splitting and charge carrier dynamics of Janus PtSSe/ζ-phosphorene heterostructure

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Сен. 16, 2024

On the basis of first-principles calculations and non-adiabatic molecular dynamics (NAMD) simulations, we explore photocatalytic water splitting properties PtSSe/ζ-Phosphorene heterostructure. This heterostructure possess semiconducting nature with high carrier mobility (≈ 10

Язык: Английский

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GaSe/YAlS3: A type-II van der Waals heterostructure with ultrahigh solar-to-hydrogen efficiency for photocatalytic water splitting

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 55, С. 1254 - 1264

Опубликована: Ноя. 22, 2023

Язык: Английский

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Harnessing intrinsic electric fields in 2D Janus MoOX (X=S, Se, and Te) monolayers for enhanced photocatalytic hydrogen evolution

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 68, С. 566 - 574

Опубликована: Апрель 30, 2024

Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In this study, we explore, first time, potential viability oxygenation phase two-dimensional transition metal dichalcogenides MoOX (X = S, Se, Te) monolayers an exceptionally photocatalyst production. Based on first-principles computations, demonstrate that all three exhibit semiconductor behavior, characterized a band gap ranging from 0.66 to 1.55 eV. This narrow renders proposed at absorbing light within visible region. Excitingly, introduction electrostatic difference ΔΦ has granted us ability surpass conventional bandgap limit (Eg≥1.23). Consequently, favorable alignment with respect vacuum level. Moreover, calculated solar-to-hydrogen efficiency envisaged monolayer exceeds established theoretical limit. Particularly, MoOTe emerges infrared-light-driven photocatalyst, demonstrating remarkable up 25,21% when considering entire solar spectrum. A thorough examination Gibbs free energy differences across these revealed values during are significantly smaller approach optimum, in contrast parental dichalcogenides. Our results conclusively establish exceptional photocatalysts reactions. Notably, efficacy is demonstrated even lack co-catalysts or sacrificial agents.

Язык: Английский

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A first-principles prediction of the structural, electronic, transport and photocatalytic properties of GaGeX₃ (X = S, Se, Te) monolayers

RSC Advances, Год журнала: 2024, Номер 14(23), С. 15979 - 15986

Опубликована: Янв. 1, 2024

The GaGeSe 3 monolayer: a promising 2D material for photocatalysts and electronics with high solar-to-hydrogen conversion efficiency electron mobility.

Язык: Английский

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ZrS2/Ga2SSe heterojunction: A direct Z-scheme heterojunction with excellent photocatalytic performance across the entire pH range and high solar-to-hydrogen efficiency

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 94, С. 166 - 178

Опубликована: Ноя. 11, 2024

Язык: Английский

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First-principles prediction of two-dimensional Janus XMInZ2(X = Cl, Br, I; M

Applied Surface Science, Год журнала: 2023, Номер 623, С. 157020 - 157020

Опубликована: Март 15, 2023

Язык: Английский

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