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 (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
A new ligand [N-(4-chlorobenzoyl amino) -thioxomethyl] valine (cbv) is synthesized by reaction of 4- chloro benzoyl iso thio cyanate with valine acid. The ligand is Characterized by elemental analysis ,FT-IR, and 13C 1H NMR spectra, some transition metals complex of this ligand were prepared and Characterized by FTIR , UV-Visible spectra , conductivity measurement's ,magnetic susceptibility , atomic absorption and determination of molar ratio (M:L), from results obtained , the following formula [M(cbv)2] where M+2 =Mn, Fe ,Co , Ni , Cu,Zn,Cd, and Hg and the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is have square planer geometry
This research includes the synthesis of some new N-Aroyl-N \ -Aryl thiourea derivatives namely: N-benzoyl-N \ -(p-aminophenyl) thiourea (STU1), N-benzoyl-N \ -(thiazole) thiourea (STU2), N-acetyl-N ` -(dibenzyl) thiourea (STU3). The series substituted thiourea derivatives were prepared from reaction of acids with thionyl chloride then treating the resulted with potassium thiocyanate to affored the corresponding N-Aroyl isothiocyanates which direct reaction with primary and secondary aryl amines, The purity of the synthesized compounds were checked by measuring the melting point and Thin Layer Chromatography (TLC) and their structure, were identified by spectral methods [FTIR,1H-NMR and 13C-NMR].These compounds were investigated as a
... Show MoreThe use of foam electrodes as a cathode has proven its efficiency in wastewater treatment. In this study, methyl orange (MO) was treated by Electro-Fenton technology (EFT) using a copper foam (Cf) as a cathode. EFT was an advanced strategy for MO degradation, which accomplished excellent degradation efficiency (%ReMO) exceeded 98% over 35 min treatment period at prime conditions using 0.124 mM of iron salts (FeSO4.7H2O), 0.3 LPM of air flow, 0.2 mA/cm2 of current density (CD), and initial pH of 3.0. The outcomes showed that the air flow rate had the main impact on the %ReMO. Furthermore, the contribution of anodic oxidation (AO) to dye removal was investigated to distinguish its role relative to the EFT mechanism, revealing that the MO degr
... Show MoreIn this work, porous silicon gas sensor hs been fabricated on n-type crystalline silicon (c-Si) wafers of (100) orientation denoted by n-PS using electrochemical etching (ECE) process at etching time 10 min and etching current density 40 mA/cm2. Deposition of the catalyst (Cu) is done by immersing porous silicon (PS) layer in solution consists of 3ml from (Cu) chloride with 4ml (HF) and 12ml (ethanol) and 1 ml (H2O2). The structural, morphological and gas sensing behavior of porous silicon has been studied. The formation of nanostructured silicon is confirmed by using X-ray diffraction (XRD) measurement as well as it shows the formation of an oxide silicon layer due to chemical reaction. Atomic force microscope for PS illustrates that the p
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶𝑂 ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th
... Show MoreMixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul
... Show MoreThis studies p- CuO / n - Si hete-rojunction was deposited by high vacuum thermal evaporation of Copper subjected to thermal oxidation at 300 oC on silicon. Surface morphology properties of The optical properties concerning the transmission spectra were studies for prepared thin films. this structure have been studied. XRD anaylsis discover that the peak at (𝟏𝟏𝟏-) and (111) plane are take over for the crystal quality of the CuO films. The band gap of CuO films is found to be 1.54 eV. The average grain size of is measured from AFM analysis is around 14.70 nm. The responsivity photodetector after deposited CuO appear increasing in response