Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

This study shows that it is possible to fabricate and characterize green bimetallic nanoparticles using eco-friendly reduction and a capping agent, which is then used for removing the orange G dye (OG) from an aqueous solution. Characterization techniques such as scanning electron microscopy (SEM), Energy Dispersive Spectroscopy (EDAX), X-Ray diffraction (XRD), and Brunauer-Emmett-Teller (BET) were applied on the resultant bimetallic nanoparticles to ensure the size, and surface area of particles nanoparticles. The results found that the removal efficiency of OG depends on the G‑Fe/Cu‑NPs concentration (0.5-2.0 g.L-1), initial pH (2‑9), OG concentration (10-50 mg.L-1), and temperature (30-50 °C). The batch experiments showed

In the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut

In this manuscript, the effect of substituting strontium with barium on the structural properties of Tl_0.8Ni_0.2Sr_2-xBr_xCa₂Cu₃O_9-δcompound with x= 0, 0.2, 0.4, have been studied. Samples were prepared using solid state reaction technique, suitable oxides alternatives of Pb₂O₃, CaO, BaO and CuO with 99.99% purity as raw materials and then mixed. They were prepared in the form of discs with a diameter of 1.5 cm and a thickness of (0.2-0.3) cm under pressures 7 tons / cm², and the samples were sintered at a constant temperature o

This paper aimed to investigate the effect of the height-to-length ratio of unreinforced masonry (URM) walls when loaded by a vertical load. The finite element (FE) method was implemented for modeling and analysis of URM wall. In this paper, ABAQUS, FE software with implicit solver was used to model and analysis URM walls subjected to a vertical load. In order to ensure the validity of Detailed Micro Model (DMM) in predicting the behavior of URM walls under vertical load, the results of the proposed model are compared with experimental results. Load-displacement relationship of the proposed numerical model is found of a good agreement with that of the published experimental results. Evidence shows that load-displacement curve obtained fro