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.
The present work aims to fabricate n-i-p forward perovskite solar cell (PSC) withئ structure (FTO/ compact TiO2/ compact TiO2/ MAPbI3 Perovskite/ hole transport layer/ Au). P3HT, CuI and Spiro-OMeTAD were used as hole transport layers. A nano film of 25 nm gold layer was deposited once between the electron transport layer and the perovskite layer, then between the hole transport layer and the perovskite layer. The performance of the forward-perovskite solar cell was studied. Also, the role of each electron transport layer and the hole transport layer in the perovskite solar cell was presented. The structural, morphological and electrical properties were studied with X-ray diffractometer, field emission s
... Show More
(2)
Epoxy (EP) – Silica (SiO2) composites are well known composites used in microelectronic industry . So it is important to study their dielectric behavior under different conditions such as
the presence carbon black (UV absorber) and immersion in the water for 30 days .
Dielectric properties were calculated over the frequency range 102 – 106 Hz for epoxy composites with different weight % of micrometer 1.5μm SiO2 particles (60%, 65% and 70wt%) modified with 0.5wt% silane coupling agent to improve adhesion between EP and SiO2 phases .
The experiment was conducted at the Agricultural Research Office in Baghdad during July 2020 to test the ability of nanomaterials (ZnO and TiO2) to inhibit ochratoxin A, which is produced by a number of microbiology (fungi) including: Aspergillus ochraceus, A. niger, ,A. steynii, A. carbonarius, Pencillume verrucosum and P. nordicum. The standard ochratoxin A, with known concentration, was treated with different concentrations of nanomaterials (20, 40, 60, and 80 ppm) and two different particle sizes of nanoparticles approximately (15 nm) and (70 nm) for each (ZnO) and TiO2; with 16 transactions. Through an examination of the HPLC, the results showed that all tra
... Show More
(1)
(1)
AIM: To analyse our experiences in the management of traumatic retroperitoneal hematoma (RPH), highlighting the various challenges faced and to report on the outcome of these patients. METHODS: From May 2014 to May 2017, all patients with traumatic RPH who underwent surgical treatment were retrospectively analysed. The kind of injury, intraoperative findings, sites of hematoma, postoperative morbidity and the overall outcomes were recorded. RESULTS: Ninety-six patients; 53 with blunt trauma and 43 with penetrating injury, were included in this study. The centre-medial hematoma was observed in 24 (25%) patients, lateral hematoma in 46 (47.9%) patients, pelvic hematoma in 19 (19.8%) patients, and multiple zone hematomas in
... Show More
(3)
(3)
The treatment of migraine headache targets the neurovascular mechanism and involves the use of serotonin receptor antagonists. Some of these drugs are used for the treatment of acute attacks; while others are effective as prophylactic measures to decrease the duration and frequency of attacks. Pizotifen, a 5-HTA antagonist, is one of the prophylactic drugs for which the clinical use resulted in low outcomes in reducing migraine symptoms. Melatonin, a serotonin derived neurohormone, was reported to exert many functions like sleep induction, anti-inflammatory, neurovascular regulation, cytoprotection and modulation of neurotransmitter release. In the view of the involvement of serotonin in the pathophysiology of migraine a
... Show More
The research was conducted to study the effect of five exposure periods of microwave radiation (0,10,30,60 and 90) seconds on Nymph of the Green Peach Aphids Myzus persicae by counting the percentage of occured deformation ,rate of mortality percentage and emerged adults percentage, The study showed that the microwave radiation had a great effect on occurring deformation especially at the period 90 seconds, the exposure periods effect on the mortality percentage had a clear affect where the highest percentage of nymphs mortality was ( 52) for exposure period 90 seconds while it was found that the mortality was decreased to 48 and 24 for exposure periods 60 , 30 seconds which was significantly different in comparing with the control . The
... Show MoreIt is necessary to examine the nature of the Turkish position and what Turkey seeks to achieve at the international, regional and Iraqi levels. Or is this external role an expression of foreign policy and has not yet reached the level of maturity that reaches the stage of strategy? The answer to this question is the essence of research in the Turkish role. The answer to this question requires the realization of the elements and pillars that guarantee Turkey's continuity and survival. Continuity is a cornerstone of the strategy. The continuity of the role and its interaction with the event and the ability to employ multiple alternatives are what qualify the state to describe its politics. The external strategy has evolved into. In order t
... Show More
The art of calligraphy is regarded as one of the tremendous and distinct products in the history of Islamic arts through the unparalleled high ranks it reached to, until it gained Islam's indication and became a symbol for it, in terms of its function linked to the calligraphy of the holy Qur'anic texts, where this merit formed a strong impulse in seeking its development, the emergence of the calligraphic constructs, including the calligraphic straps, is one of this continual seeking products, and an advanced stage at the level of technical and expressive development, and also one of the natural results generated by the development of fonts and the increase of their employing methods through what they recorded at the level of formal char
... Show More