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.
Consider the (p,q) simple connected graph . The sum absolute values of the spectrum of quotient matrix of a graph make up the graph's quotient energy. The objective of this study is to examine the quotient energy of identity graphs and zero-divisor graphs of commutative rings using group theory, graph theory, and applications. In this study, the identity graphs derived from the group and a few classes of zero-divisor graphs of the commutative ring R are examined.
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Coumarin derivatives have shown different biological activities, such as antifungal, antibacterial antiinflammatory, and antioxidant activities, besides antibiotic resistance modulating effects, and anti-HIV, hepatoprotective, and antitumor effect. So, new coumarin derivatives (hydrazones and an amide) were synthesized through multisteps reactions. All the synthesized target compounds were characterized by FT-IR spectroscopy, 1HNMR analysis. The compounds then evaluated for their anti-bacterial activity by means of well-diffusion method against two gram-positive bacteria (Staphylococcus aureus, Streptococcus pneumoniae) and two gram-negative bacteria (E.coli and Pseudomonas aeruginosa). The highest activity was demonstr
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The study involves removing of [Alizarin Red S (ARS) and Alizarin yellow R (AYR)] by using Iraqi Siliceous Rocks Powder (SRP). Adsorption isotherms were studied and the factors which influence it, such as temperature and salt effect. Adsorption isotherms of (ARS) were found to be comparable to Temkin equation. Adsorption isotherms of (AYR) were found to be comparable to Freundlich equation. The adsorption process on this surface was studied at different temperatures. The results showed that the adsorption of (ARS,AYR) on surface increased with increasing temperature (Endothermic process). According to the above results the thermodynamic functions (ΔH, ΔG, ΔS) were calculated. The adsorption quantity increasing for (ARS, AYR) with increas
... Show MoreThe amino thiadiazole [I] on treatment with aromatic aldehydes yielded Schiff bases [IIa-c], which cyclized to thiazolidinone [IIIa-c] derivatives by reaction with thioglycolic acid. Reaction of carbon disulfide and methyl iodide with [I] gavedithiomethyl [IV] which on treatment with o-phenylenediamine gave the condensed N-Imidazolythiadiazolylamine [V], However, reaction of [I] with phenylisocyanate and phenylisothiocyanate afforded the carbamideand carbothiamide derivatives [VI. VII] ac. The structure of these compounds was characterized from their melting point, FTIR spectroscopy and elementalanalysis