Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificantly in the HDS mechanism. Transfer of adsorbed hydrogen atoms on the γ-Mo2N surface to the thiophene ring substantially reduces activation barrier required in the Csingle bondS bond scission to only 24.1 kcal/mol in a process that affords an adsorbed C4H6* species and an S atom. Further hydrogenation of the unsaturated C4H6* produces 2-butene. Kinetics and thermodynamics attributes dictate the occurrence of partial rather than full hydrogenation of C4H6*. Calculated rate constants for all individual steps could be utilized to construct a robust kinetic model for the overall HDS process. Estimated conversion values of thiophene predict 50–70% consumption of thiophene at 700 K and low values of gas hourly space velocities. Reaction routes and kinetic parameters provided herein are useful to design stand-alone γ-Mo2N-based catalysts for applications entailing partial hydrogenation and hydrodesulfurization of severely contaminated S-fuels.
PVA:PEG/MnCl2 composites have been prepared by adding (MnCl2) to the mixture of the poly vinyl alcohol (PVA) and poly ethylene glycol (PEG) with different weight percentages (0, 2, 4, 6, 8 and 10) wt.% by using casting method. The type of charge carriers, concentration (nH) and Hall mobility (μH) have been estimated from Hall measurements and show that the films of all concentration have a negative Hall coefficient. In D.C measurement increase temperature leads to decrease the electrical resistance. The D.C conductivity of the composites increases with the increasing of the concentration of additive particles and temperature. The activation energy decreases for all composites with increasing the concentration of the additive particles.
... Show MoreTo explore the durability of some local species of wood to fungal deterioration among the
storage period, this research has conducted on three species Eufcalyptus cammaldulensis,
Juglans regia, presence of some genus of fungi; Aspergillus, Penicillium,Botryoderma,
Chaetomium, Phoma, Cladosporium and Pacilomyces in different intensities.
The two fungi Aspergillus and Penicillium appeared more dominants than others, therefore
they were chosen for the pathogenicity test. The results showed that the two species of fungi
preferred Juglans wood firstly were the size of infection was more than 10 times of any of the
other two woods. Eucalyptus showed similar response to that of Morus, but with Aspergillus
it was few bett
In this paper we present the first ever measured experimental electron momentum density of Cu2Sb at an intermediate resolution (0.6 a.u.) using 59.54 keV 241Am Compton spectrometer. The measurements are compared with the theoretical Compton profiles using density function theory (DFT) within a linear combination of an atomic orbitals (LCAO) method. In DFT calculation, Perdew-Burke-Ernzerhof (PBE) scheme is employed to treat correlation whereas exchange is included by following the Becke scheme. It is seen that various approximations within LCAO-DFT show relatively better agreement with the experimental Compton data. Ionic model calculations for a number of configurations (Cu+x/2)2(Sb-x) (0.0≤x≤2.0) are also performed utilizing free a
... Show MoreInternet of Things (IoT) is a recent technology paradigm that creates a global network of machines and devices that are capable of communicating with each other. Security cameras, sensors, vehicles, buildings, and software are examples of devices that can exchange data between each other. IoT is recognized as one of the most important areas of future technologies and is gaining vast recognition in a wide range of applications and fields related to smart homes and cities, military, education, hospitals, homeland security systems, transportation and autonomous connected cars, agriculture, intelligent shopping systems, and other modern technologies. This book explores the most important IoT automated and smart applications to help the reader u
... Show MoreTumours in pets occur naturally and are common in dogs as they are in humans. Tumours of the alimentary system have been reported in animals, although less frequently. Food patterns and specific diet components could have a big role in such tumour occurrence. Therefore, the aim of this study was to investigate the clinical signs and inspect the neoplasm lesions of the gastrointestinal (GI) tract grossly and histopathologically in dogs in Baghdad, Iraq, and to see whether pet diets had any tumourigenic effect. Throughout two years sixteen dogs were referred to Teaching Animal Hospital and private clinics at Baghdad city with masses in (GI) tract. Males and large size breeds were more likely to be affected with GI tumours. Half of the cases a
... Show MoreThe aim of the present study was to investigate the histological structure of the tongue in Mongoose (Herpestes javanicus) and its related to the feeding pattern. Five adult animals were used in this study . The tongues were dissected and fixed in 10% formalin, then prepared by following stages (dehydration, clearing, and embedding).The serial section(5µ) were stained with(H&E) and some special stains.The histological examination showed that the tongue consists of three tunicae (mucosa, submucosa and musclaris) and the lining epithelium of the filiform papillae is composed of keratinized stratified squamous epithelial tissue. The cylindrical papillae are covered with a highly keratinized stratified squamous epithelial tissue, whereas the k
... Show MoreZinc Oxide (ZnO) is probably the most typical II-VI
semiconductor, which exhibits a wide range of nanostructures. In
this paper, polycrystalline ZnO thin films were prepared by chemical
spray pyrolysis technique, the films were deposited onto glass
substrate at 400 °C by using aqueous zinc chloride as a spray
solution of molar concentration of 0.1 M/L.
The crystallographic structure of the prepared film was analyzed
using X-ray diffraction; the result shows that the film was
polycrystalline, the grain size which was calculated at (002) was
27.9 nm. The Hall measurement of the film studied from the
electrical measurements show that the film was n-type. The optical
properties of the film were studied using
This paper presents a novel idea as it investigates the rescue effect of the prey with fluctuation effect for the first time to propose a modified predator-prey model that forms a non-autonomous model. However, the approximation method is utilized to convert the non-autonomous model to an autonomous one by simplifying the mathematical analysis and following the dynamical behaviors. Some theoretical properties of the proposed autonomous model like the boundedness, stability, and Kolmogorov conditions are studied. This paper's analytical results demonstrate that the dynamic behaviors are globally stable and that the rescue effect improves the likelihood of coexistence compared to when there is no rescue impact. Furthermore, numerical simul
... Show MoreSustainability is a concept embodied in traditional architecture around the world since ancient times through spontaneous experimental compatibility with the environment and efficient exploitation of the natural resources of the environment according to a rapid development of trial and error over the years . Architecture was the basic means that man devised to protect him from the harsh conditions of the external environment by exploiting natural energy sources such as the sun, wind, and soil capabilitie, Many of the principles of sustainability overlapped with the social organization and human behavior of the community as it was reflected in the urban production at the level of standards of city planning and urban agglomerations as well
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