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.
Mixed 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
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The 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
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In 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 MoreThe δ-mixing of γ-transitions in 70As populated in the 32 70 70 33 Ge p n As (, ) γ reaction is calculated in the present work by using the a2-ratio methods. In one work we applied this method for two cases, the first one is for pure transition and the sacend one is for non pure transition, We take into account the experimental a2-coefficient for previous works and δ -values for one transition only.The results obtained are, in general, in a good agreement within associated errors, with those reported previously , the discrepancies that occur are due to inaccuracies existing in the experimental data of the previous works.
الغرض من هذا العمل هو دراسة الفضاء الإسقاطي ثلاثي الأبعاد PG (3، P) حيث p = 4 باستخدام المعادلات الجبرية وجدنا النقاط والخطوط والمستويات وفي هذا الفضاء نبني (k، ℓ) -span وهي مجموعة من خطوط k لا يتقاطع اثنان منها. نثبت أن الحد الأقصى للكمال (k، ℓ) -span في PG (3،4) هو (17، ℓ) -span ، وهو ما يساوي جميع نقاط المساحة التي تسمى السبريد.
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci
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This work deals with kinetics and chemical equilibrium studies of esterification reaction of ethanol with acetic acid. The esterification reaction was catalyzed by an acidic ion exchange resin (Amberlyst- 15) using a batch stirred tank reactor. The pseudo-homogenous and Eley-Rideal models were successfully fitted with experimental data. At first, Eley-Rideal model was examined for heterogeneous esterification of acetic acid and ethanol. The pseudo-homogenous model was investigated with a power-law model. The apparent reaction order was determined to be (0.88) for Ethanol and (0.92) for acetic acid with a correlation coefficient (R2) of 0.981 and 0.988, respectively. The reaction order was determined to be 4.1087x10-3 L0.8/(mol0.8.min) with
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