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

The production of biodiesel generates soap impurities that hinder biodiesel performance and complicate its purification. This study presents a novel approach for soap removal from biodiesel using NiO–doped ZnO nanoparticle (NP) adsorbent. The NPs are synthesized using a gliding arc discharge (GAD) method as a non-thermal plasma source (NTP). NiO doping reduced the bandgap energy by 74%, reduced the crystallite size, and increased the surface area by 78%, entailing lattice strain and structural modifications. Soap removal efficiency was 99.7% for NiO–doped ZnO within 16 min, compared with 95.5% for ZnO. Soap uptake as high as 2320 mg/g NiO–doped ZnO was reported, which could be equally fitted by Langmuir and Freundlich isotherms su

The charge density distributions (CDD) and the elastic electron
scattering form factors F(q) of the ground state for some even mass
nuclei in the 2s 1d shell ( Ne Mg Si 20 24 28 , , and S 32 ) nuclei have
been calculated based on the use of occupation numbers of the states
and the single particle wave functions of the harmonic oscillator
potential with size parameters chosen to reproduce the observed root
mean square charge radii for all considered nuclei. It is found that
introducing additional parameters, namely 1 , and , 2  which
reflect the difference of the occupation numbers of the states from
the prediction of the simple shell model leads to a remarkable
agreement between the calculated an

In this study, the kinetics for the reaction of tert-butanol esterification with acetic acid in the presence of Dowex 50Wx8 catalyst was investigated. The reaction kinetic experiments were conducted in 1000 milliliter vessel at temperatures ranged from 50 - 80 oC, catalyst loading 25-50 g/L, and the molar ratios of acetic acid to tert-butanol from 1/3 – 3/1. The reaction rate was found to increase with increasing temperature and catalyst loading. It was also found the conversion of the tert-butanol increases as the molar ratio of acid to alcohol increases from 1/3 – 3/1. The Non-ideality of the liquid phase was taken into account by using activities instead of molar fractions. The activity coefficients were calculated according to th

Production of fatty acid esters (biodiesel) from oleic acid and 2-ethylhexanol using sulfated zirconia as solid catalyst for the production of biodiesel was investigated in this work.

       The parameters studied were temperature of reaction (100 to 130°C), molar ratio of alcohol to free fatty acid (1:1 to 3:1), concentration of catalyst (0.5 to 3%wt), mixing speed (500 to 900 rpm) and types of sulfated zirconia (i.e modified, commercial, prepared  catalyst according to literature and reused catalyst). The results show the best conversion to biodiesel was 97.74% at conditions of 130°C, 3:1, 2wt% and 650 rpm using modified catalyst respectively. Also, modified c

An experimental study was conducted with low cost natural waste adsorbent materials, barley husks and eggshells, for the removal of Levofloxacine (LEVX) antibacterial from synthetic waste water. Batch sorption tests were conducted to study their isothermal adsorption capacity and compared with conventional activated carbon which were, activated carbon > barley husks > eggshells with removal efficiencies 74, 71 and 42 % with adsorbents doses of 5, 5 and 50 g/L of activated carbon, barley husks, and eggshells respectively. The equilibrium sorption isotherms had been analyzed by Langmuir, Freundlich, and Sips models, and their parameters were evaluated. The experimental data were correlated well with the Langmuir model which gives the

Iraqi kaolin was used for the preparation and characterization of NaY zeolite for biodiesel production via esterification reaction. Oleic acid was used usually as a typical simulated feedstock of high acid number for the esterification reaction.

   The chemical composition for the prepared Nay zeolite is as following:  (Ca₂.6Na₁.K_0.1)(Al₆.3Si₁₇.₇)O₄₈.16H₂O, the silica to alumina ratio in the prepared catalyst was found equal to 2.6 and Na₂O content was 12.26 wt. %, with relative crystallinity equal to 147.4 % obtained by the X-ray diffraction. The surface area result shows that the prepared catalyst has 330 m²