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.
المقال منشور على موقع مجلة الفورين بوليسي الأميركية (Foreign Policy) على الانترنت في 27 أيلول/سبتمبر 2019. يُشير مصطلح العزل (Impeachment) في الثقافة السياسية الأميركية إلى مجموعة الإجراءات التي يتم بموجبها عزل الرئيس من منصبه، وهذه الإجراءات هي بمثابة عملية طويلة تجري داخل الكونجرس، وتتم وفقاً لخطوات يؤدي فيها كل من مجلسيّ النواب والشيوخ دوراَ. ولا يعني القيام بهذه الإجراءات أن يتم عزل الرئيس، فقد تتم إ
... Show MoreThis investigation was carried out to study the treatment and recycling of wastewater in the Battery industry for an effluent containing lead ion. The reuse of such effluent can only be made possible by appropriate treatment method such as electro coagulation.
The electrochemical process, which uses a cell comprised aluminum electrode as anode and stainless steel electrode as cathode was applied to simulated wastewater containing lead ion in concentration 30 – 120 mg/l, at different operational conditions such as current density 0.4-1.2 mA/cm2, pH 6 -10 , and time 10 - 180 minute.
The results showed that the best operating conditions for complete lead removal (100%) at maximum concentration 120 mg/l was found to be 1.2 mA/cm2 cur
Drilling fluid loss during drilling operation is undesirable, expensive and potentially hazardous problem.
Nasiriyah oil field is one of the Iraqi oil field that suffer from lost circulation problem. It is known that Dammam, um-Radoma, Tayarat, Shiranish and Hartha are the detecting layers of loss circulation problem. Different type of loss circulation materials (LCMs) ranging from granular, flakes and fibrous were used previously to treat this problem.
This study presents the application of rice as a lost circulation material that used to mitigate and stop the loss problem when partial or total losses occurred.
The experim
... Show MoreThis paper discusses the problem of decoding codeword in Reed- Muller Codes. We will use the Hadamard matrices as a method to decode codeword in Reed- Muller codes.In addition Reed- Muller Codes are defined and encoding matrices are discussed. Finally, a method of decoding is explained and an example is given to clarify this method, as well as, this method is compared with the classical method which is called Hamming distance.
Hydrogen fuel is a good alternative to fossil fuels. It can be produced using a clean energy without contaminated emissions. This work is concerned with experimental study on hydrogen production via solar energy. Photovoltaic module is used to convert solar radiation to electrical energy. The electrical energy is used for electrolysis of water into hydrogen and oxygen by using alkaline water electrolyzer with stainless steel electrodes. A MATLAB computer program is developed to solve a four-parameter-model and predict the characteristics of PV module under Baghdad climate conditions. The hydrogen production system is tested at different NaOH mass concentration of (50,100, 200, 300) gram. The maximum hydrogen produc
... Show MoreIn this paper, we deal with games of fuzzy payoffs problem while there is uncertainty in data. We use the trapezoidal membership function to transform the data into fuzzy numbers and utilize the three different ranking function algorithms. Then we compare between these three ranking algorithms by using trapezoidal fuzzy numbers for the decision maker to get the best gains
Background: The posterior slope of the articular eminence of completely edentulous patients compared to patients with maintained occlusion shows significant flattening. This study aimed to correlate between the flattening of the posterior slope of the articular eminence, with dental status, age, genders, on both sides using computed tomography. Materials and Methods: The sample of the present study was a total of 117 Iraqi subjects, who admitted to the maxillofacial department at Al-Sadr Teaching Hospital in Al-Najaf city. The examination was performed on CT scanner; the eminence inclination was measured in two methods using sagittal section. Results: Clinically, the inclination of articular eminence was higher in edentulous subjects than i
... Show MoreA high percentage of existing buildings in Iraq are traditional buildings, yet there is approximately no such green building in Baghdad or other governorates. Most of these buildings require urgent upgrading to increase their performance (operationally, economically, and environmentally), also the building owners looking for identifying and implementing many of the green building measures to reduce the operational and maintenance costs of their buildings. The decision-makers need to support the possibility of achieving sustainable measures of existing building rating systems such as LEED or BREEAM, and that would require an optimization model. The goal of this study is to maximize the