Water electrolysis is a highly efficient route to produce ideally clean H2 fuel with excellent energy conversion efficiency and high gravimetric energy density, without producing carbon trace unlike steam methane reforming, and resolves the issues of environmental contamination via replacing the conventional fossil fuel. Of special importance lies in the advancement of highly effective non-precious catalysts for the oxygen evolution reaction (OER). The electrocatalytic activity of an active catalyst mainly depends on the material conductivity, accessible catalytically active sites, and intrinsic OER reaction kinetics, which can be tuned via introducing heteroatom N in the catalyst stricture. Herein, an efficacious nitrogenation of CuS has been accomplished, which was synthesized using hydrothermal procedure, and characterized for their electrocatalytic activity towards OER. The nitrogen-doped CuO@CuS (N,CuO@CuS) electrocatalyst exhibits superior OER activity than pristine CuS (268 and 602 mV), achieving the low overpotential of 240 and 392 mV at a current density of 10 and 100 mA/cm2, respectively, ascribed to the favorable electronic structural modification triggered by nitrogen incorporation. The N,CuO@CuS also exhibits excellent endurance under varied current rates and a static potential response over 25 h stability measured at 10 and 100 mA/cm2.

A full potential all-electron density functional method within generalized gradient approximation is used to investigate the electronic, elastic and transport properties of cubic copper sulphide and copper selenide. The electronic structure suggests metallic behavior with a zero energy band gap for both materials. Elastic property calculations suggest a stiff material with the bulk to shear modulus ratio of 0.35 and 0.44 for Cu2S and Cu2Se respectively. The transport properties were estimated using the Boltzmann transport approach. Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor all suggest a potential p-type conductivity for Cu2S and n-type conductivity for Cu2Se.

The aim of this work was to investigate a new, simple one-pot combustion synthesis technique for creating sulphur-based CuS/ZnS p-n heterojunction nanocomposite photocatalysts. The study examined the photocatalytic activity and reusability of these nanocomposites in removing rhodamine B (RhB) dye under visible light irradiation. Various methods of characterisation were employed to determine the properties of the materials, including particle morphology, crystalline phases and bandgap energy. The intrinsic reaction parameters, such as catalyst loading, pH level of the solution, and initial pollutant concentration, were varied to establish the optimal photo-degradation conditions. The results showed that a binary CuS/ZnS catalyst with a 10 gL-1 loading, at pH 5, degraded 97% of 5 ppm RhB dye after 270 minutes of visible light irradiation. Addition-ally, this composite catalyst exhibited excellent chemical stability and reusability, achieving 83% RhB dye removal after five recycling runs. Scavenger tests identified the photogenerated holes (h+) and superoxide free radicals (•O2) as the primary reactive species responsible for degradation. This study provides valuable insight into the design of highly efficient nanomaterials for removing organopollutants in wastewater, and a possible reaction mechanism is proposed.

Even though inhalation dosimetry is determined by three factors (i.e., breathing, aerosols, and the respiratory tract), the first two categories have been more widely studied than the last. Both breathing and aerosols are quantitative variables that can be easily changed, while respiratory airway morphologies are difficult to reconstruct, modify, and quantify. Despite several methods are available for model reconstruction and modification, developing an anatomically accurate airway model and morphing it to various physiological conditions remains labor-intensive and technically challenging. The objective of this study is to explore the feasibility of using an adjoint-CFD model to understand airway shape effects on vapor deposition and control vapor flux into the lung. A mouth-throat model was used, with the shape of the mouth and tongue being automatically varied via adjoint morphing, and the vapor transport being simulated using ANSYS Fluent coupled with a wall absorption model. Two chemicals with varying adsorption rates, Acetaldehyde and Benzene, were considered, which exhibited large differences in dosimetry sensitivity to airway shapes. For both chemicals, large shape deformations were explored to find the maximal possible morphing; both the maximal and intermediate deformations were simulated for morphology parametric studies. Results show that changing the mouth-tongue shape can alter the oral filtration by 3.2% for Acetaldehyde and 0.27% for Benzene under a given inhalation condition. This study demonstrates that the hybrid adjoint-CFD approach can be a practical and efficient method to investigate morphology-associated variability in inhalation dosimetry of vapors and nanomedicines.