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.
Functionalized Multi-Walled Carbon Nanotubes (MWCNTs-OH) network with thickness 4μm was made by the vacuum filtration from suspension (FFS) method. The morphology, structure and optical properties of the MWCNTs film were characterized by SEM and UV-Vis. spectra techniques. The SEM images reflected highly ordered network in the form of ropes or bundles with close-packing which looks like spaghetti. The absorbance spectrum revealed that the network has a good absorbance in the UV-Vis. region. The gas sensor system was used to test the MWCNT-OH network to detect NH3gas at room temperature. The resistance of the sensor was increased when exposed to the NH3gas. The sensitivities of the network w
... Show MoreThe present work reports a direct experimental comparison of the catalytic hydrodesulfurization of
thiophene over Co-Mo/Al2O3 in fixed- and fluidized-bed reactors under the same conditions. An
experimental pilot plant scale was constructed in the laboratories of chemical engineering department,
Baghdad University; fixed-bed unit (2.54 cm diameter, and 60cm length) and fluidized-bed unit (diameter of 2.54 cm and 40 cm long with a separation zone of 30 cm long and 12.7 cm diameter). The affecting
variables studied in the two systems were reaction temperature of (308 – 460) oC, Liquid hourly space
velocity of (2 – 5) hr-1, and catalyst particle size of (0.075-0.5) mm. It was found in both operations that the
conversion
The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d) basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu
... Show MoreIn the present work, zeolite Y has been synthesized successfully by sol-gel method.Zeolite was synthesized by crystallization of the final gel which consist from seeding and feed stock gels at 85 oC. HY zeolite was prepared by an ion exchange process with ammonium chloride solution and then loaded with different percentages of platinum and titanium by the wet - impregnation method.
X-ray Diffraction (XRD), X-ray Florescence (XRF), Scanning Electron Microscopy (SEM), BET surface area and, Crushing strength were used to characterize the synthesized and prepared catalysts . Results showed high crystallinity 90% with silica to alumina ratio 5 for HY, high surface area of 600 m2/g and pore
... Show MoreModifying of HY/Zeolite is by loading nickel for applying catalyst in thermal catalytic cracking of furfural extract-40 from the lubricating base oil unit. The study involved the characterizing of HY-zeolite and promoted catalyst with nickel by X-ray diffraction analysis, Scanning electron microscopy (SEM), BET (Brunauer, Emmett, and Teller), and infrared ray analyses FTIR. The catalytic thermal cracking tubular reactor with a fixed bed with two type catalysts; HY/zeolite and Ni HY/zeolite, individually at a temperature of 580oC with LHSV 5h-1 was investigated. The results indicated that increase the conversion of catalytic cracking of furfural extract-40 also increases the yield of useful petroleum
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