Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

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 nit

     Klebsiella pneumoniae is among the most frequent microorganisms isolated from infections of burn wounds. This cross-sectional study aimed to investigate the distribution of multi-drug resistant (MDR) K. pneumoniae in two burn hospitals and the antibiotic resistance profile in different burn regions of the same patient. It was performed in two hospitals (Al-Zahraa and Al-Karama) in Al-Kut, Iraq, between January and May 2022. Totally, 100 burn swabs were collected from 40 patients of both genders suffering from burn wound infections, with ages ranging between 3 and 50 years. Klebsiella pneumoniae were isolated and identified using conventional methods followed by VITEK®2 system and confirmed via polymerase chain reaction targeting t

In the era of the digital economy, public organizations need to consolidation the capabilities of entrepreneurial alertness to reduce the risks of sudden transformations and changes, and to find effective mechanisms to discover and invest in environmental opportunities proactively, as this concern has become a knowledge gap in public sector institutions, the current research aims to identify the role of digital competence in influencing on entrepreneurial alertness in the Central Bank of Iraq (CBI), the descriptive analytical approach was used as a research method to describe and analyze the main research variables. digital competence as an explanatory variable includes three dimensions: digital infrastructure, digital integration, and d

Back ground: This in vitro study was carried out to investigate the effect of post space regions (coronal, middle and apical), Time and the mode of polymerization (dual, self-cured) of the cements used on the bond strength between translucent fiber post and root dentin by using push-out test. Materials and Methods: Forty eight extracted mandibular first premolars (single root) were instrumented with ProTaper Universal system files (for hand use) and obturated with gutta percha for ProTaper and AH26® root canal sealer following the manufacturer instructions, after 24 hours post space was prepared using FRC postec® plus drills no.3 creating 8 mm depth post space. The prepared samples were randomly divided into two main groups (24 samples ea