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.
(1)
The research aims to identify the correlation between self-reliance and human relationship of kindergartens’ teachers. Total of (120) kindergarten teachers at Baghdad city. To collect needed data, two scales were administered to the research sample consisted of (25) items of each scale with (five) alternatives. The results revealed that teachers have good level of self-reliance and human relationship. There is a positive correlation between self-reliance and human relationship.
This study aims to demonstrate the role of artificial intelligence and metaverse techniques, mainly logistical Regression, in reducing earnings management in Iraqi private banks. Synthetic intelligence approaches have shown the capability to detect irregularities in financial statements and mitigate the practice of earnings management. In contrast, many privately owned banks in Iraq historically relied on manual processes involving pen and paper for recording and posting financial information in their accounting records. However, the banking sector in Iraq has undergone technological advancements, leading to the Automation of most banking operations. Conventional audit techniques have become outdated due to factors such as the accuracy of d
... Show More
(1)
(6)
It sheds light on the cultural dimension in the decentralized administration experience in Iraq as evaluation tool by adding a new dimension in studying decentralization in addition to the administrative, political and legal dimensions .The proposal of study is that without the civil political culture ,the administrative decentralization in Iraq which remains weak and it may be imposed to a set of problems. - The study includes an introduction, conclusion and a set of political and cultural issues , its components and it may have the political analysis of this culture and its role in determining the movement of the administrative decentralized movement in Iraq post 2003.
The research seeks to find the relationship between psychological flow and futuristic thinking among postgraduate students. To this end, the researchers have made up two scales: one scale to measure the psychological flow which consisted of (32) items and the other to measure the futuristic thinking included (39) items which were distributed into three domains. As to collect the required data, the two scales had applied on a sample comprised (200) postgraduate students. The findings revealed that there is a correlation between psychological flow and futuristic thinking. The researcher recommended the coming studies take the relationship between psychological flow and psychological happiness.
A method has been demonstrated to synthesise effective zeolite membranes from existing crystals without a hydrothermal synthesis step.
(26)
(25)
(5)
(5)
End Stage Renal Disease is a well-known global public health problem. Maintenance hemodialysis is considered a life-saving treatment for patients with such disease. This treatment method that requires patients to be adherent to hemodialysis attendance, dietary and fluid recommendations as well as adherence to prescribed medications to ensure success. The aim of the current study was to assess adherence, perception, and counseling among hemodialysis patients to different modalities of treatment (fluid restriction, dietary recommendations, medications, and hemodialysis schedules). A cross-sectional study carried out on hemodialysis patients who attended to the dialysis centers at al- Karama teachi
... Show More
(6)
Water scarcity is one of the most important problems facing humanity in various fields such as economics, industry, agriculture, and tourism. This may push people to use low-quality water like industrial-wastewater. The application of some chemical compounds to get rid of heavy metals such as cadmium is an environmentally harmful approach. It is well-known that heavy metals as cadmium may induce harmful problems when present in water and invade to soil, plants and food chain of a human being. In this case, man will be forced to use the low quality water in irrigation. Application of natural materials instead of chemicals to remove cadmium from polluted water is an environmental friendly approach. Attention was drawn in this research wor
... Show More
(6)
(4)
Elzaki Transform Adomian decomposition technique (ETADM), which an elegant combine, has been employed in this work to solve non-linear Riccati matrix differential equations. Solutions are presented to demonstrate the relevance of the current approach. With the use of figures, the results of the proposed strategy are displayed and evaluated. It is demonstrated that the suggested approach is effective, dependable, and simple to apply to a range of related scientific and technical problems.
(4)