Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

Two series of 1,3,4-oxadiazole derivatives at the sixth position of the 2,4-di-tert-butylphenol group were synthesized.

The aim of the work is synthesis and characterization of bidentate ligand [3-(3-acetylphenylamino)-5,5-dimethylcyclohex-3-enone][HL], from the reaction of dimedone with 3-amino acetophenone to produce the ligand [HL], the reaction was carried out in dry benzene as a solvent under reflux. The prepared ligand [HL] was characterized by FT-IR, UV-Vis spectroscopy, 'H, 8C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [HL] was used as a primary ligand while 8-hydroxy quinoline [HQ] was used as a secondary ligand with metal ion M(IT).Where M(IT) = (Mn ,Co ,Ni ,Cu ,Zn ,Cd and Pd) at reflux ,using ethanol as a solvent, KOH as a

The aim of the work is synthesis and characterization of bidentate ligand [3-(3-acetylphenylamino)-5,5-dimethylcyclohex-3-enone][HL], from the reaction of dimedone with 3-amino acetophenone to produce the ligand [HL], the reaction was carried out in dry benzene as a solvent under reflux. The prepared ligand [HL] was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [HL] was used as a primary ligand while 8-hydroxy quinoline [HQ] was used as a secondary ligand with metal ion M(Π).Where M(Π) = (Mn ,Co ,Ni ,Cu ,Zn ,Cd and Pd) at reflux ,using ethanol as a solvent, KOH as a base. Complexes of the composition [M(L)(Q)] with (1

The main object of the current work was to determine the antifungal efficiency of secondary metabolites product called synephrine that extracted from Citrus sinesis peels and the ability of synephrine to biosynthesis gold nanoparticles from HAucl4 which consider environmentally favourable method, then determine their activity against pathogenic human dermatophyte. The identification of synephrine done by Thin layer chromatography (TLC), High Performance Liquid Chromatography (HPLC) and The Fourier Transform Infrared (FTIR). The characterization of gold nanoparticles by using Ultra Violet-Visible Spectroscopy (UV-Vis), Field – Emission Scanning Electron Microscopy (FESEM) and Fourier Transform Infrared (FTIR), confirmed the biosynt

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl