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https://www.selleckchem.com/products/k03861.html Two-dimensional van der Waals (vdW) heterojunctions have been regarded as promising candidates for photocatalytic water splitting and solar energy conversion. Here, we propose a two-dimensional GeC/GaN vdW heterostructure, where the GaN monolayer and the GeC monolayer are stacked. The binding energy, phonon spectrum, and elastic constants demonstrate this material's high dynamic and mechanical stability. Most notably, the GW band structure, GW + Bethe-Salpeter equation (BSE) optical absorption spectrum, and the band alignment of the density functional theory (DFT) scheme and empirical formula reveal that the GeC/GaN vdW heterostructures have a dramatically high optical absorption coefficient (∼105 cm-1) in the visible region and a suitable band edge with sufficiently large kinetic overpotentials of the hydrogen evolution reaction (ΔEc ≥ 1.945 eV) and the oxygen evolution reaction (ΔEv ≥ 1.244 eV). Photogenerated electrons and holes aggregate on the GeC monolayer and GaN monolayer surfaces, respectively, which could make this heterojunction a promising candidate for photocatalytic water splitting and solar energy conversion.Electrocatalysts with high activities toward multiple electrode reactions are scarce and therefore highly sought. Here, we investigate the electrocatalytic performance of the two-dimensional (2D) Pt5Se4 monolayer toward hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR). Our density functional theory calculations show that the Pt5Se4 monolayer can serve as a low-Pt-loading trifunctional electrocatalyst with good kinetic and thermal stabilities. Specifically, the HER performance of the Pt5Se4 basal plane is predicted to be superior to that of 2D layered Pd or Pt dichalcogenides. Even considering the solvent effect, the catalytic OER performance of the Pt5Se4 monolayer is predicted to be comparable to the prevalent OER catalyst-IrO2, while the catal

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