Cu/Zn-bimetallic organic framework-derived RGO/CuO–ZnO Z-scheme heterojunction for efficient photocatalytic hydrogen production

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 103, С. 45 - 52

Опубликована: Янв. 16, 2025

Язык: Английский

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Polarization Switching of Photocatalytic Solar-to-Hydrogen Conversion in Two-Dimensional Single-Layer Lattices: Insights from First-Principles and Non-adiabatic Molecular Dynamics

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 2837 - 2844

Опубликована: Март 10, 2025

Two-dimensional polar materials with adjustable polarization hold significant potential to improve photocatalytic water-splitting performance. However, due the distinct mechanism for regulating and photocatalysis, achieving efficient modulation enhanced efficiency remains challenging. Herein, using first-principles calculations non-adiabatic molecular dynamics simulations, we identify four single-layer of MoXX′N3Y (X X′ = Si Ge; X ≠ X′; Y P As), whose catalytic activity can be well-tuned by switching. Adjusting electronic asymmetry contributes effective control electric polarization, ultimately affecting reaction paths carrier dynamics. Consequently, P↑ MoGeSiN3Y allows spontaneous redox reactions overall water splitting, unlike P↓ MoSiGeN3Y. Besides, switching in monolayers enhances solar-to-hydrogen conversion prolongs lifetimes, thereby a polarization-dependent switch. This study opens an avenue modify significantly efficiency.

Язык: Английский

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Construction of a Z-scheme heterojunction based on two-dimensional Janus materials XWSiN2 (X=S; Se; Te) for effective photocatalytic water splitting by DFT

Surfaces and Interfaces, Год журнала: 2024, Номер 53, С. 105079 - 105079

Опубликована: Сен. 7, 2024

Язык: Английский

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Photocatalytic Water Splitting Performance of ScTeI Monolayer with Janus Structure: A First-Principles Study

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 112238 - 112238

Опубликована: Март 1, 2025

Язык: Английский

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Two-dimensional C20-based monolayers and heterostructures for photocatalytic overall water splitting

npj 2D Materials and Applications, Год журнала: 2025, Номер 9(1)

Опубликована: Апрель 2, 2025

Язык: Английский

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Evaluating the role of SnSe on the catalytic activity of co- loaded carbon xerogel for hydrogen evolution reaction

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 135, С. 213 - 220

Опубликована: Май 8, 2025

Язык: Английский

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First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen

Surfaces and Interfaces, Год журнала: 2024, Номер 51, С. 104645 - 104645

Опубликована: Июнь 18, 2024

Язык: Английский

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Janus PtSSe: A promising cocatalyst of g-C3N4 for solar water splitting with improved light absorption and efficient carrier separation

Computational Materials Science, Год журнала: 2024, Номер 244, С. 113271 - 113271

Опубликована: Авг. 1, 2024

Язык: Английский

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Innovative Type-II ZnSe/InSSe heterojunction: Photocatalytic properties and strain modulation from first-principles calculations

Physica E Low-dimensional Systems and Nanostructures, Год журнала: 2024, Номер 165, С. 116089 - 116089

Опубликована: Авг. 29, 2024

Язык: Английский

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AAl2Se4/XSe2 (A= Cd, Hg; X= Ti, Zr, Hf) heterostructures for photocatalytic overall water splitting with Z-scheme: Insight from nonadiabatic dynamics simulation and Gibbs free energy

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 92, С. 124 - 135

Опубликована: Окт. 23, 2024

Язык: Английский

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