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.
Over 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
In this study NiO - CoO bimetallic catalysts are prepared with two Ni/Co ratios (70:30 and 80: 20) using the precipitation method of nitrate salts. The effects of Ni /Co ratio and preparation methods on the catalyst are analyzed by using different characterization techniques, i.e. atomic absorption (AA) , XRD, surface area and pore volume measurements according to the BET method . The results indicate that the best catalyst is the one containing the percentage of Ni :Co ( 70 : 30 ). Experiments indicate that the optimal conditions to prepare catalyst are stirring for three hours at a temperature of 60oC of the preparation , pH= (8-9) , calcination temperature at 400oC for two hours
... 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 MoreThis paper aims to study the chemical degradation of Brilliant Green in water via photo-Fenton (H2O2/Fe2+/UV) and Fenton (H2O2/Fe2+) reaction. Fe- B nano particles are applied as incrustation in the inner wall surface of reactor. The data form X- Ray diffraction (XRD) analysis that Fe- B nanocomposite catalyst consist mainly of SiO2 (quartz) and Fe2O3 (hematite) crystallites. B.G dye degradation is estimated to discover the catalytic action of Fe- B synthesized surface in the presence of UVC light and hydrogen peroxide. B.G dye solution with 10 ppm primary concentration is reduced by 99.9% under the later parameter 2ml H2O2, pH= 7, temperature =25°C within 10 min. It is clear that pH of the solution affects the photo- catalytic degradation
... Show MorePDBN Rashid, Multidisciplinary International Journal, 2023
Let R be a commutative ring with non-zero identity element. For two fixed positive integers m and n. A right R-module M is called fully (m,n) -stable relative to ideal A of , if for each n-generated submodule of Mm and R-homomorphism . In this paper we give some characterization theorems and properties of fully (m,n) -stable modules relative to an ideal A of . which generalize the results of fully stable modules relative to an ideal A of R.
Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated
... Show MoreThe topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.