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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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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.

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Publication Date
Sat Jan 01 2005
Journal Name
Journal Of The College Of Languages (jcl)
Etude de I' espace dans un extrait de Les sequestres d' Altona de Jean
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Etude de I' espace dans un extrait de Les sequestres d' Altona de Jean

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Hazard Rate Estimation Using Varying Kernel Function for Censored Data Type I Article Sidebar
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n this research, several estimators concerning the estimation are introduced. These estimators are closely related to the hazard function by using one of the nonparametric methods namely the kernel function for censored data type with varying bandwidth and kernel boundary. Two types of bandwidth are used: local bandwidth and global bandwidth. Moreover, four types of boundary kernel are used namely: Rectangle, Epanechnikov, Biquadratic and Triquadratic and the proposed function was employed with all kernel functions. Two different simulation techniques are also used for two experiments to compare these estimators. In most of the cases, the results have proved that the local bandwidth is the best for all the types of the kernel boundary func

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference Of Computational Methods In Sciences And Engineering Iccmse 2021
Bipolar intuitionistic (𝕴, 𝓛)-fuzzy medial-ideals(bi-intstic (𝕴, 𝓛) fuzzy Med-I)
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Publication Date
Sat Jun 02 2018
Journal Name
American Academic Scientific Research Journal For Engineering, Technology, And Sciences
Girder Load Share for the Curved I-Girder Bridge Subjected to the Point Load
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Publication Date
Thu Jun 02 2016
Journal Name
American Scientific Research Journal For Engineering, Technology, And Sciences
Girder Load Share for the Curved I-Girder Bridge Subjected to the Point Load
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The objective of this research is to study experimentally and theoretically the girder vertical load share of the curved I-Girder bridges subjected to the point load in addition to the self-weigh and supper imposed dead loads. The experimental program consist of manufacturing and testing the five simply supported bridge models was scaled down by (1/10) from a prototype of 30m central span. The models carriageway central radii are 30 m, 15m or 10m. The girder spacing of the first two models is 175 mm with an overall carriageway width of 650mm. The girder spacing of the other three bridge models is 200mm with the overall carriageway width of 700 mm. The overall depth of the composite section was 164 mm. To investigate the effect of live load

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Synthesis of Some new 2-(4-Aryliminophenoxy)N-Arylacetamide Via p-hydroxy benzaldehyde.
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Chloroacetamide derivatives (2a-g) have been prepared through reaction of chloroacetyl chloride(1) (which prepared by the reaction of chloroacetic acid with thionyl chloride) with primary aromatic amines and sulfa compounds to afford compounds (2a-g) which then reacted with p-hydroxy benzaldehyde via Williamson reaction to obtaine the new compounds 2-(4-formyl phenoxy)-N-aryl acetamide (3a-g). Finally , compounds (3a-g) will be use as a good synthon to prepare the Schiff bases represented by compounds 2-(4-aryliminophenoxy)-N-arylacetamide (4a-g). through , reaction with some primary aromatic amine. All the prepared compounds were investigated by the available physical and spectroscopic methods.

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Publication Date
Wed Jan 12 2011
Journal Name
Al-mustansiriyah J. Sci
Synthesis, Spectroscopic and Biological Studies of 2-(N-Phenyl Dithio Carboxamide)Benzothiazole with some Metal Ions
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الوصف The synthesis of 2 (N-phenyl dithio carboxamid) benzothiazol Ligand (L) from reaction of 2-Mercaptobenzothiozol with phenylisothiocyanate using ratio 1: 1. The ligand was characterized by elemental analysis (CHN),'H-NMR, IR and UV-Vis. The complexes with bivalent ions (Ni, Cu, Zn, Cd and Hg) have been prepared and characterized. The structural diagnosis was established using IR, UV–Visible spectro photometer, molar conductivity, atomic absorption and molar ratio with selected metal ions (Ni2+, Cu2+). The complexes of (Ni, Cu) gave octahedral structural while the complexes of (Zn, Cd, Hg) gave tetrahedral structural. The study of biological activity of the ligand (L) and its complexes (Ni, Cu, Hg) in two deferent concentration (

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Transesterification Reaction of Edible Oil Using Heterogenous Catalyst
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   AlPO4 solid acid catalyst was prepared in order to use it in transesterification reaction of edible oil after supporting it with tungsten oxide. The maximum conversion of edible oil was obtained 78.78% at catalyst concentration (5gm.), temperature 70°Ϲ, 30/1 methanol/edible oil molar ratio, and time 5hr. The study of kinetics of the transesterification reaction of edible oil indicates that the reaction has an order of 3/2, while the value of activation energy for  transesterification reaction is 51.367 kJ/mole and frequency factor equal 26219.13(L/ mol.minute).

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Transesterification Reaction of Edible Oil Using Heterogenous Catalyst
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AlPO4 solid acid catalyst was prepared in order to use it in transesterification reaction of edible oil after supporting it with tungsten oxide. The maximum conversion of edible oil was obtained 78.78% at catalyst concentration (5gm.), temperature 70°Ϲ, 30/1 methanol/edible oil molar ratio, and time 5hr. The study of kinetics of the transesterification reaction of edible oil indicates that the reaction has an order of 3/2, while the value of activation energy for  transesterification reaction is 51.367 kJ/mole and frequency factor equal 26219.13(L/ mol.minute).

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Publication Date
Mon Jan 01 2024
Journal Name
Pharmaceutical Sciences Asia
Effect of sub-minimum inhibitory concentrations of ceftriaxone on the Pseudomonas aeruginosa adhesion to human oral mucosal epithelial cells and biofilm formation to polystyrene in vitro
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