Spatial/Electronic Symmetry Breaking of Metal-Support Catalysts for Efficient Water Dissociation and Alkaline Hydrogen Spillover

Nano Energy, Год журнала: 2025, Номер unknown, С. 110873 - 110873

Опубликована: Март 1, 2025

Язык: Английский

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Strain Engineering the Optoelectronic and HER Behavior of MoS₂/ZnO Heterojunction: A DFT Investigation

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 2731 - 2741

Опубликована: Март 6, 2025

The rational design of heterojunctions by coupling two or more two-dimensional (2D) materials is regarded as a feasible strategy to efficiently enhance photocatalytic-hydrogen performance capturing solar energy address the increasing global crisis. In this work, functional MoS2/ZnO heterojunction proposed based on first-principles simulation. Our results reveal that photogenerated electrons and holes in follow specific Z-scheme pathway, highly facilitating redox reactions optimizing optical properties visible-light region. Under external strain, demonstrates improved HER remarkable optical-harvesting capabilities. Interestingly, free for only -0.04 eV under -5% compressive highlighting its promising potential photocatalytic hydrogen production. We observe absorption edge spectrum shifts gradually infrared region with tensile biaxial strains, whereas strains result blue-shift spectrum. Additionally, all achieve excellent solar-to-hydrogen (STH) efficiencies exceeding 10%, demonstrating their capability store sufficient energy. work offers novel exploring efficient photocatalysts field ability modulate activity through strain.

Язык: Английский

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Atomic Size Misfit for Electrocatalytic Small Molecule Activation

Advanced Functional Materials, Год журнала: 2025, Номер unknown

Опубликована: Май 26, 2025

Abstract The efficient activation of small molecules such as H 2 O, CO , and N for sustainable fuel chemical production is a critical challenge in catalysis, owing to the strong covalent bonds (O─H, C═O, N≡N) that resist easy cleavage. Catalysts are pivotal overcoming these energy barriers, enhancing reaction rates selectivity. strategy atomic size misfit, which introduces structural defects like vacancies, grain boundaries, dislocations, has gained attention promising approach optimize catalytic activity. This modulates interactions, alters electronic structures, enhances reactivity active sites, facilitating molecules. Moreover, this holds significant potential reducing environmental impact by enabling more processes. However, current research on misfit remains fragmented, lacking unified framework. A comprehensive review essential consolidate its mechanisms, applications, integration with other tuning methods alloying doping. aims provide valuable insights into design next‐generation catalysts, guiding future developments conversion technologies offering pathways practical, scalable applications molecule activation.

Язык: Английский

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Robust and tunable oxide nanoscrolls for solar-driven H2 generation and storage

Applied Physics Letters, Год журнала: 2025, Номер 126(21)

Опубликована: Май 26, 2025

Hydrogen gas is a promising alternative to fossil fuels due its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H2 production, instance, quasi-1D nanoscroll structures that provide larger surface-to-volume ratio. Recently, we predicted layer-by-layer formation stable oxide nanoscrolls directly from dichalcogenide precursors, eliminating the need costly two-dimensional oxides roll-up synthesis nanoscrolls. In this study, evaluate suitability those materials—MoO3, WO3, PdO2, HfO2, GeO2—for solar-driven production storage. Using excited state theory coupled with Bethe–Salpeter equation simulations, discern their electronic optical properties as function interlayer scroll spacing find them be highly conducive photocatalysis. Additionally, using ab initio molecular dynamics show they are also suitable storage exhibit an effective trapping hydrogen, even in presence defects vacancies oxides. This work thus demonstrates discovery robust tunable advancing hydrogen technologies.

Язык: Английский

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Self-reconstruction-induced highly active amorphous interface in a-NiOOH/CoOOH for enhanced oxygen evolution reaction

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 164529 - 164529

Опубликована: Июнь 1, 2025

Язык: Английский

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