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.
Eighteen new cyclic imides (maleimides) conncted to benzothiazole moiety through sulfonamide group were synthesized via multistep synthesis.The first step involved preparation of two maleamic acids N-phenylmaleamic acid and N-benzylmaleamic acid via reaction of maleic anhydride with aniline or benzyl amine.Dehydration of the prepared amic acids by treatment with acetic anhydride and anhydrous sodium acetate in the second step afforded N-phenylmaleimide and N- benzyl maleimide which in turn were treated with chlorosulfonic acid in the third step to afford 4-(N-maleimidyl) phenyl sulfonyl chloride and 4-(N-maleimidyl) benzyl sulfonyl chloride respectively.In the Fourth step of this work each one of the two prepared maleimidyl sulfonyl chlorid
... Show MoreInternet of Things (IoT) is one of the newest matters in both industry and academia of the communication engineering world. On the other hand, wireless mesh networks, a network topology that has been debate for decades that haven’t been put into use in great scale, can make a transformation when it arises to the network in the IoT world nowadays. A Mesh IoT network is a local network architecture in which linked devices cooperate and route data using a specified protocol. Typically, IoT devices exchange sensor data by connecting to an IoT gateway. However, there are certain limitations if it involves to large number of sensors and the data that should be received is difficult to analyze. The aim of the work here is to implement a self-
... Show More4, 4s (pyridine 2, 6 diylbis (1, 3, 4 oxadiazole 5, 2 diyl)) bisphenol monomer (3) was synthesized from cyclization of Ns2, Ns6 bis (4 hydroxybenzylidene) pyridine 2, 6 dicarbohydrazide (2) in the presence of bromine in glacialacetic acid. Newly five polymers (P1P5) were synthesized from reaction bis 1, 3, 4 oxadiazole bisphenolmonomer with five different di acid chloride. The antibacterial activity of the synthesized polymers was screened against gram positive and gram negative bacteria. Polymers P4 and P5 exhibited significant antibacterial against all microorganisms, as well these polymers showed highest antifungal activity.
Photovoltaic devices (PVs) were fabricated by spray-coating an ink of copper indium diselenide CuInSeR 2 R(CIS) nanocrystals as the light-absorbing layer. Without high-temperature post-deposition annealing, PVs were made on glass substrates with power conversion efficiencies of up to 1.5% and 0.9%, for Au and Mo coated respectively, under AM 1.5 illumination. UV–Vis spectrophotometer in the wavelength range 350–1500 nm. X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS) analysis it is evident that CuInSeR 2 R have the chalcopyrite structure as the major phase and no secondary phase with a preferred orientation along (112) direction and The atomic ratio of Cu : In : Se in the nanocrystals is nearly 1 : 1 : 2.
Physical adsorption by nitrogen gas was studied on seven commercial platinum reforming catalysts (RG-402, RG-412, RG-432, RG-451, RG 422,RG-482, PS-10), four prepared platinum catalysts (0.1%Pt/alumina, 0.2 %Pt/alumina, 0.45 %Pt/alumina and 0.55% Pt/alumina), and -alumina support. Physical adsorption was carried out by using Accelerated Surface Area and Porosimetry (ASAP 2400 device) at 77 K . The results indicate that the surface area in genaral decreases with increasing platinum percentage, high platinum loaded (0.45% and 0.55%) it was found that the percent increasing in surface area was lower than those obtained for low platinum loaded catalysts , and at very higher platinum loading 0.6 %Pt , some reduction in surface area was
... Show MoreThis contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni
... Show MoreThis contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni
... Show MoreBackground: Diabetes mellitus (DM) could be regarded as a set of chronic metabolic disorders which have a common aspect of hyperglycemia. The resistance in the peripheral actions of insulin or impaired insulin secretion could be the reason hepcidin which is a peptide hormone derived from liver, in systemic iron homeostasis is an essential regulator, and its lopsided production participates in the pathogenesis of iron disorders in spectrum. Osteoporosis often accompanies many diseases like ß-thalassemia, hemochromatosis, sickle liver diseases, cell disease and hemosiderosis featured by iron overload, evidences suggest that Iron overload and iron deficiency are suggested by evidences that they affect bone in a negative way, acting
... 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
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