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This study uses first-principles calculations to investigate the asymmetric Zr2CO/VSe2 heterostructure for hydrogen evolution reaction (HER) applications, focusing on its interlayer interactions, electronic structures, and HER performance across six stacking angles. Our findings demonstrate remarkable structural stability, characterized by interlayer distances of 2.1 Å to 2.7 Å and binding energies from −150.521 to −257.939 meV Å−2. Band structure analyses highlight the heterostructures' exceptional conductivity, essential for catalytic efficiency. Additionally, charge density difference calculations reveal significant charge transfer and redistribution at the interface, providing insights into the interlayer interactions and their influence on catalytic activity. Notably, the Gibbs free energy of hydrogen adsorption (ΔGH*) remains within ±0.1 eV across all configurations, indicating superior HER activity. Further analysis shows that the work function (Φ) serves as a critical electronic structure descriptor, influencing HER performance. The relationship between work function and ΔGH* across different interlayer distances underscores the predictive value of the work function for HER activity. These insights provide a theoretical foundation for developing advanced and effective non-noble metal HER catalysts, paving the way for innovations in sustainable energy technologies. [ABSTRACT FROM AUTHOR]

A stable 3D In(III)-based metal–organic framework, [In(L)(μ2-OH)]·0.5H2O (1) (where H2L = 5-(1H-imidazol-1-yl)isophthalic acid), was successfully synthesized and fully characterized. As established by single-crystal X-ray diffraction, the compound 1 has a 4,6-connected 3D architecture crystalized in the monoclinic C2/c space group. On the basis of thermodiffractometry, 1 retains the crystallinity and the main framework below 450 °C. The structural integrity of 1 is sustainable in water, under harsh acidic and basic conditions (pH 2–13), and in common organic solvents, presenting excellent water stability and chemical stability. The photoluminescence properties of 1 are investigated as well. Remarkably, luminescence studies reveal that 1 can recognize Fe3+ ions with high selectivity from mixed metal ions in aqueous solution through a luminescence quenching phenomenon. The results suggest that the MOF may serve as a potentially useful sensory material for the detection of metal cations, and this work also demonstrates that highly hydrolytically stable In(III)-MOFs could be constructed and used for some meaningful applications in water. [ABSTRACT FROM AUTHOR]

In situ grown amorphous molybdenum sulfide (MoSx) catalysts obtained by a photoreduction method have shown photocatalytic H2 evolution activity comparable to noble metals; however, the activity of the MoSx catalysts is still low due to the inevitable aggregation and the low intrinsic activity of active sites. Here, we report that in situ growth and activation of MoSx on ultrathin Co-containing metal–organic framework nanosheets (Co-BDC NSs, BDC: 1,4-benzenedicarboxylic acid) leads to the formation of a highly active H2 evolution catalyst (Co-BDC NSs/MoSx) in an erythrosin B-triethanolamine (ErB–TEOA) system under visible light irradiation (λ≥ 450 nm). During the photochemical synthesis of the Co-BDC NSs/MoSx catalyst, the ultrathin Co-BDC NSs can not only provide a large surface area to effectively anchor MoSx nanoparticles with a reduced size and a high dispersion, but also afford abundant coordinatively unsaturated and active Co sites to form highly active “CoMoS” sites; as a result, the Co-BDC NSs/MoSx catalyst exhibits a ∼20 times higher H2 evolution activity than free MoSx and an apparent quantum yield (AQY) of 15.0% at 500 nm. This work presents an efficient strategy to design highly efficient MoSx-based hybrid catalysts for solar photocatalytic H2 evolution reactions. [ABSTRACT FROM AUTHOR]

Herein, we report a highly active and durable single-atom Pt cocatalyst anchored onto g-C3N4 nanosheets (Pt–CN) for long-wavelength visible-light-driven photocatalytic H2 evolution. Upon spectral sensitization with Eosin Y (EY) dye, Pt–CN exhibits a ∼5-fold increase in specific activity over the Pt nanoparticles loaded g-C3N4 (Pt NPs–CN) under 520 nm irradiation and shows excellent recycling stability. [ABSTRACT FROM AUTHOR]

Herein, we report a simple hydrothermal method for effectively grafting the Eosin Y (EY) dye onto TiO2 nanoparticles to afford a stable EY-sensitized TiO2 photocatalyst (EY-TiO2-HT), which shows an improved and stable H2 evolution activity under visible light (520 nm), achieving a 2.2 times higher turnover number for H2 evolution versus dye than the physical mixture of EY and TiO2 (EY-TiO2-mix). [ABSTRACT FROM AUTHOR]