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 (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
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Acceptable Bit Error rate can be maintained by adapting some of the design parameters such as modulation, symbol rate, constellation size, and transmit power according to the channel state.
An estimate of HF propagation effects can be used to design an adaptive data transmission system over HF link. The proposed system combines the well known Automatic Link Establishment (ALE) together with variable rate transmission system. The standard ALE is modified to suite the required goal of selecting the best carrier frequency (channel) for a given transmission. This is based on measuring SINAD (Signal plus Noise plus Distortion to Noise plus Distortion), RSL (Received Signal Level), multipath phase distortion and BER (Bit Error Rate) fo
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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 objective of the research was to evaluate consumer purchasing behavior through the Internet, such as consumer behavior, reasons for buying online, purchasing advantages over the Internet, personal variables (gender, age, marital status, education level, income, and income and job type). The questionnaire was adopted as a main tool in the survey of the views of a sample of consumers in Baghdad governorate (100) people and analyzed their answers using the statistical program SPSS in calculating the mean and standard deviation Centigrade, correlation coefficient (R) and test ( ). The main findings of the research were:
- There is a positive and positive relationship between consumer purchasing behavior via the Internet and
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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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