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.
The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies
... Show More1-[4-(2-Hydroxy-4, 6-dimethyl-phenylazo)-phenol]-ethanone (HL1) and 2-(4-methoxy-phenylazo)-3, 5- dimethyl-phenol (HL2) were produced by combination the diazonium salts of amines with 3, 5- dimethylphenol. The geometry of azo compounds was resolved on the basis of (C.H.N) analyses, 1H and 13CNMR, FT-IR and UV-Vis spectroscopic mechanisms. Complexes of La (III) and Rh (III) have been performed and depicted. The formation of complexes has been identified by using elemental analysis, FTIR and UV-Vis spectroscopic process as well, conductivity molar quantifications. Nature of complexes produced have been studied obeyed mole ratio and continuous alteration ways, Beer's law followed through a concentration scope (1×10-4 - 3×10-4 M). High molar
... Show MoreThe aim of this work is to produce samples from Iraqi raw materials like Husyniat Bauxite (raw and burnt) and to study the effect of some additives like white Doekhla kaolin clays and alumina on that material properties were using sodium silica as a binding material. Five mixtures were prepared from Bauxite (raw and burnt) and kaolin clays, with an additive of (40) ml from sodium silica and alumina of (2.5, 5, 7.5,10 wt %) percentage as a binding material. the size grading was through sieving. The formation of all specimens was conducted by a measured gradually semi-dry pressing method under a compression force of (10) Tons and humidity ratio ranging from (5-10) % from mixture weight. Drying all specimens was done and then they were burn
... Show MoreFumonisin B1 is toxic secondary metabolites compound produced by Fusarium spp. on maize and maize products causes health problems to human and animal. Therefore, this research is planned to study the effect of FB1 on the expression of TLR-2 & 4 in liver and kidney cells of mice. Four group of male mice were orally administrated with single dose of FB1 toxin as the following: 0 ppb, 800 ppb, 1200 ppb and 1600 ppb. After two weeks all animals were sacrificed, liver and kidney autopsies were taken and the level of TLR-2 & 4 detected in each four group by immunohistochemistry technique (IHC). According to the IHC examination of groups (1, 2, 3 and 4) strong expression of TLR2 in liver and kidney were (0%, 33.3%, 100%, 100%), respectively. This
... Show MoreThe paper presents the results of the research on the influence of the adjuvant concentration on the size of the drops produced by the spray nozzles of agricultural sprayers. For the tests, adjuvant Normaton with the composition of total nitrogen, amide nitrogen (N-NH2) and phosphorus pentoxide (P2O5) was used. The adjuvant was added to the water taken from the municipal water supply system of the city of Lublin. The tests were carried out for three concentrations, i.e. 75%, 100%, and 125% of the adjuvant concentration recommended by the manufacturer, and water without the adjuvant. The surface tension of water with adjuva
The idea of this research is based on presenting a study specialized with the rules and bases of the Iraqi methodological music composition of the Symphony Orchestra according to the construction of the musical compositions of great forms and which are characterized by the melody difference and variation within their musical fabric according to the method of distributing the instruments and their types within the orchestra. The researcher has been interested in studying this building based on what is written for him according to the stringed instruments arc instruments and bass, which is represented by the cello and the contrabass. It is possible through the analysis of the melody structure features of these instruments and the melody re
... Show MoreThe child spends several hours watching animated films, which affect their behavior negatively and positively. This calls parents to monitor what their children are watching, to show them the serious risks of some violent films, and to direct them toward choosing both positive and educational programs that develop their positive behavior. This study aimed to explore the positive and negative effects of watching animation films as well as to identify the role animation films in increasing the cognitive knowledge of kindergarteners. To do this, the descriptive and analytical methods were used. A questionnaire was adopted as a tool for data collection. A scale of (45) items classified into three categories was applied on the r
... Show MoreOne of the important differences between multiwavelets and scalar wavelets is that each channel in the filter bank has a vector-valued input and a vector-valued output. A scalar-valued input signal must somehow be converted into a suitable vector-valued signal. This conversion is called preprocessing. Preprocessing is a mapping process which is done by a prefilter. A postfilter just does the opposite.
The most obvious way to get two input rows from a given signal is to repeat the signal. Two rows go into the multifilter bank. This procedure is called “Repeated Row” which introduces oversampling of the data by a factor of 2.
For data compression, where one is trying to find compact transform representations for a
... Show MoreMRSA is one of the major pathogens in hospitals and the community, which have the ability to produce biofilm as a virulence factor, the impact of chalcone on biofilm formation, the synergism effect of chalcone and antibiotic in both in vitro and in vivo experiments, the gene expression of virulence genes (srtA, fnbA, fnbB) before and after treatment of it on MRSA biofilm cells in vitro, all these were the prime aims of this study. Chalcone at MBIC (20 μg/ml), significantly reduced the biofilm formation to 21.45% and at sub MBIC (15 μg/ml) to 36.58 %. While, Chalcone at MIC(5 μg/ml) reduced MRSA planktonic cells to 49.61%. Susceptibility of MRSA isolates against eight antibiotics showed that all isolates were sensitive to vancomycin and n
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