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.
This paper presents a hybrid software copy protection scheme, the scheme is applied to
prevent illegal copying of software by produce a license key which is unique and easy to
generate. This work employs the uniqueness of identification of hard disk in personal
computer which can get by software to create a license key after treated with SHA-1 one way
hash function. Two mean measures are used to evaluate the proposed method, complexity
and processing time, SHA-1 can insure the high complexity to deny the hackers for produce
unauthorized copies, many experiments have been executed using different sizes of software
to calculate the consuming time. The measures show high complexity and short execution
time for propos
Four samples were collected from the wastewater of State Battery Manufacturing Company (SBMC); Babylon 2 factory in AL-Waziriya district, as triplicates. Physical and chemical measurements were carried out such as temperature, pH, Lead concentrations and their ranges were: (19.5-34.5) °C, (6.1-6.4) and (4.5-6.5) mg/L, respectively. Six dominant Bacillus spp. isolates were isolated from these samples; namely, Bacillus subtilis N1, Bacillus subtilis N2, Bacillus subtilis N3, Bacillus cereus N4, Bacillus cereus N5 , Bacillus cereus N6. These isolates were capable of removing Lead from aqueous solutions in a capacity reached 27.6 ± 1.4, 10.1 ± 1.7, 74.5 ± 0.7, 8.93 ± 2.8, 8.1 ± 3.5, 1.6± 0.7 mg/L, respectively. Whereas cell walls,
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This paper highlights the main features of conjunctive adverbials and their occurrence in English academic prose. It accounts for the semantic roles of conjunctive adverbials, forms in which they are used, their positions within a sentence, and their frequency of occurrence in different registers with special reference to academic prose. It also tries to investigate possible differences in men's and women's use of conjunctive adverbials.
Keyword: conjunctive adverbials, linking adverbials, stance adverbials, circumstance adverbials, academic prose
Many undergraduate learners at English departments who study English as a foreign language are unable to speak and use language correctly in their post -graduate careers. This problem can be attributed to certain difficulties, which they faced throughout their education years that hinder their endeavors to learn. Therefore, this study aims to discover the main difficulties faced by EFL students in language learning and test the difficulty variable according to gender and college variables then find suitable solutions for enhancing learning. A questionnaire with 15 items and 5 scales were used to help in discovering the difficulties. The questionnaire was distributed to the selected sample of study which consists of 90 (male and female) stud
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Many undergraduate learners at English departments who study English as a foreign language are unable to speak and use language correctly in their post -graduate careers. This problem can be attributed to certain difficulties, which they faced throughout their education years that hinder their endeavors to learn. Therefore, this study aims to discover the main difficulties faced by EFL students in language learning and test the difficulty variable according to gender and college variables then find suitable solutions for enhancing learning. A questionnaire with 15 items and 5 scales were used to help in discovering the difficulties. The questionnaire was distributed to the selected sample of study wh
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The lead has adverse effects in contamination the aquatic environment, for this reason, a laboratory simulation was conducted using kaolinite collected from the Ga’ara Formation at western Iraq to be considered as a natural sorbent material that can be addressed Pb2+ from the aqueous environments. The Energy-Dispersive X-ray Spectroscopy and atomic absorption spectroscopy clarifying very fine grains and pure phase with a very little quantity of quartz and has a number of active sites for adsorption. The sorption of kaolinite for the Pb2+ has been carefully tested by several designed laboratory experiments. Five lead solutions of different concentrations (25, 50, 75, 100 and 125 ppm) were tested under different values of pH (1.3-9)
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One of the most important techniques for preparing nanoparticle material is Pulsed Laser Ablation in Liquid technique (PLAL). Carbon nanoparticles were prepared using PLAL, and the carbon target was immersed in Ultrapure water (UPW) then irradiated with Q-switched Nd:YAG laser (1064 nm) and six ns pulse duration. In this process, an Nd:YAG laser beam was focused near the carbon surface. Nanoparticles synthesized using laser irradiation were studied by observing the effects of varying incident laser pulse intensities (250, 500, 750, 1000) mJ on the particle size (20.52, 36.97, 48.72, and 61.53) nm, respectively. In addition, nanoparticles were characterized by means of the Atomic Force Microscopy (AFM) test, pH easurement
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There are many images you need to large Khoznah space With the continued evolution of storage technology for computers, there is a need nailed required to reduce Alkhoznip space for pictures and image compression in a good way, the conversion method Alamueja
Gypseous soils are common in several regions in the world including Iraq, where more than 28.6% of its surface is covered with this type of soil. This soil, with high gypsum content, causes different problems for construction and strategic projects. As a result of water flow through the soil mass, the permeability and chemical arrangement of these soils varies with time due to the solubility and leaching of gypsum. In this study, the soil of 36% gypsum content, was taken from one location about 100 km southwest of Baghdad, where the samples were taken from depths (0.5 - 1) m below the natural ground and mixed with (3%, 6%, 9%) of Copolymer and Novolac polymer to improve the engineering properties that include: collapsibility, perm
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