Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
Physical and chemical adsorption analyses were carried out by nitrogen gas using ASTM apparatus at 77 K and hydrogen gas using volumetric apparatus at room temperature, respectively. These analyses were used to determine the effect of coke deposition and poisoning metal on surface area, pore size distribution, and metal surface area of fresh and spent hydrodesulphurization catalyst Co-Mo\Al2O3 . Samples of catalyst (fresh and spent) used in this study are taken from AL-Dura refinery. The results of physical adsorption shows that surface area of spent catalyst reduced to third compare with fresh catalyst and these catalysts exhibit behavior of type four according to BET classification ,so, the pores of these samples are cylindrical, an
... Show MoreThe importance of topology as a tool in preference theory is what motivates this study in which we characterize topologies generating by digraphs. In this paper, we generalized the notions of rough set concepts using two topological structures generated by out (resp. in)-degree sets of vertices on general digraph. New types of topological rough sets are initiated and studied using new types of topological sets. Some properties of topological rough approximations are studied by many propositions.
For the generality of fuzzy ideals in TM-algebra, a cubic ideal in this algebra has been studied, such as cubic ideals and cubic T-ideals. Some properties of these ideals are investigated. Also, we show that the cubic T-ideal is a cubic ideal, but the converse is not generally valid. In addition, a cubic sub-algebra is defined, and new relations between the level subset and a cubic sub-algebra are discussed. After that, cubic ideals and cubic T-ideals under homomorphism are studied, and the image (pre-image) of cubic T-ideals is discussed. Finally, the Cartesian product of cubic ideals in Cartesian product TM-algebras is given. We proved that the product of two cubic ideals of the Cartesian product of two TM-algebras is also a cubic ideal.
الحمد لله رب العالمين فاتحة كل خير وتمام كل نعمة ، والصلاة والسلام على خير الأنام رسوله محمد بن عبد الله وعلى اله الأطهار وصحبه الأخيار أما بعد:
تكتسب الصياغة التشريعية أهمية متزايدة في مجال الدراسات القانونية سواء من ناحية فهم عملية إنشاء القاعدة القانونية أو من ناحية تطبيقها على يد المشتغلين في القانون من أساتذة القانون والقضاة والمحامين ، بل أن الصياغة التشريعية غدت مادة تدرس في كثير من كليات القانو
... Show More
(1)
Borrowing in linguistics refers to the process whereby a group of speakers incorporates certain foreign linguistic components into their home language via a process known as linguistic borrowing. The process by which these foreign linguistic elements, known as loanwords, go through phonological, morphological, or semantic changes in order for them to fit the grammar of the recipient language is referred to as loanword adaptation. Loanwords go through these changes in order for them to become compatible with the grammar of the recipient language. One of the most divisive topics in loanword phonology is whether adaptations occur at the phonemic or phonetic levels, and current literature distinguishes three primary viewpoints: nativiza
... Show More
This research aims at identifying the level of Reflective Judgment for University students in term of gender and stage. To this end, the researcher used Khaleel's scale (2016) for the Reflective Judgment. The scale was administered to the sample of the study which is (200) male and female level first-fourth university students. The results have shown that university students are on the level five of the Reflective Judgment, and the first-stage students have reflective judgment more than fourth-stage students. In the light of these results, the researcher has come with a number of recommendations and suggestions.
The aim of the research is to study the biology, life cycles, distribution and structure of the reproductive organ of Leucozonella retteri in natural conditions. Zoological and malacological methods are used in the work. The collection of the material was carried out according to A.A. Shileiko method. According to the results of the conducted studies, the differences between Leucozonella retteri and other species in the structure of the reproductive organ were manifested in the following. The lower part of the sperm is straight, the ovary is slightly curved. The paw pad is 8, located in 4x2 positions. The stylophore is large spherical. The vagina is cylindrical, its length is 5-6 times greater than the width. The penis is large and conve
... Show More
(1)
The Internet is the hallmark of the age of technology and this technology is complemented by the presence of software which is one of the basic components of the operation of the network and it is used in almost all daily life aspects such as industry, commerce and others. Because the digital documents and objects can be easily replicated and distributed at an economically low cost and as the software is a type of digital object, the problem of software watermarking risen as related to how to protect data from piracy. Therefore, various techniques have been developed to protect codes from misusing and unauthorized alteration. Each of them is known as watermarking technology that protects data by inserting secret information into software
... Show More
(3)
(2)
The diagnoses system of varicose disease has a good level of performance due to the complexity and uniqueness in patterns of vein of the leg. In addition, the patterns of vein are internal of the body, and its features are hard to duplicate, this reason make this method not easy to fake, and thus make it contains of a good features for varicose disease diagnoses. The proposed system used more than one type of algorithms to produce diagnoses system of varicose disease with high accuracy, in addition, this multi-algorithm technique based on veins as a factor to recognize varicose infection. The obtained results indicate that the design of varicose diagnoses system by applying multi- algorithms (Naïve Bayes and Back-Propagation) produced new
... Show More