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.
In this paper a new method is proposed to perform the N-Radon orthogonal frequency division multiplexing (OFDM), which are equivalent to 4-quadrature amplitude modulation (QAM), 16-QAM, 64-QAM, 256-QAM, ... etc. in spectral efficiency. This non conventional method is proposed in order to reduce the constellation energy and increase spectral efficiency. The proposed method gives a significant improvement in Bit Error Rate performance, and keeps bandwidth efficiency and spectrum shape as good as conventional Fast Fourier Transform based OFDM. The new structure was tested and compared with conventional OFDM for Additive White Gaussian Noise, flat, and multi-path selective fading channels. Simulation tests were generated for different channels
... Show MoreA novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec
... Show MoreProduction and characterization of methionine γ- lyase from Pseudomonas putida and its effect on cancer cell lines
Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ
... Show MoreThe research aims to determine what a photograph intends to convey as a visual text. Photographs are not captured randomly, especially those of politicians. Each photograph carries a message, even if interpretations of that message vary from person to person. The research adopts a methodology based on semiotic analysis, applying Laurent Gervero's model to analyze a photograph of the Iraqi Prime Minister Mustafa Al-Kadhimi's visit to Fallujah on the anniversary of the victory over ISIS. The photographs in question constitute a visual language built upon a sequence of iconic symbols and signs. These elements coalesce to give rise to an image centered around a particular theme, one designed to convey a precise messag
... Show MoreThe rapid reality of events in the information era, and the enormous pressure of forces market, competition, permanent movement of the markets and consumers and the large development unprecedented of technology in all areas make a lot of organizations find it difficult to keep up with this rapid developments .Here was the role of strategic vigilance closer organization to their environment ,and play an active role in providing the necessary information to make decisions and insurance companies are not far from those changes .On this basis the researcher offered studied(Over the awareness of managers of insurance companies for strategic vigilance).Choosing sample of 35 managers in the National Insurance Company to test th
... Show MoreOver application courier company (DHL) to keep the quality of service to achieve customer satisfaction the adoption of precedence delivery time - A prospective study))
Become attention to quality is a global phenomenon, and I took organizations and governments around the world attaches special attention, but we can say that quality has become the first function for many organizations, and has become a management philosophy
This researchpaper includes the incorporation of Alliin at various energy levels and angles
With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b
... Show MorePDBN Rashid, Multidisciplinary International Journal, 2023
The oxidative degradation of Orange G dye by nanosized CeO2 catalyst has been performed in this study. The catalyst was prepared by precipitation method. Various characterization techniques were carried out to study the physical and chemical properties of the synthesized catalyst. The XRD result confirms well the formation of CeO2 cubic phase. The FTIR result showed the effect of calcination temperature for CeO2 was clearly observed due to reduction in band intensity compared to uncalcined Ce nitrate sample. Meanwhile, the diffused reflection spectra recorded reflection spectra at 414 nm with an energy gap of 3.2 ev. The decolorization of Orange G dye by oxidation process were carried out unde
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