Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
Abstract
Indeed, being busy with the understanding of religion is the best sort of worship that the almighty God has given each period of time a number of scholars and wise men. They receive what has been passed down to them from their great ancestors, and those who are willing to learn will learn, their students preserve their knowledge through teaching and writing. Thus, the scholars were pioneers in this field due to the value and importance of their knowledge. They have strived in learning, explaining, and writing new subjects.
One of those scholars is sheikh (Abdulrahman Al-Penjweni) who passed away 1319 AH in one of the villages of the city of Sulaimani in Iraq. He was one of the wisest scholars, a br
... Show MoreThe studies on unbonded post-tensioned concrete members strengthened with Carbon Fiber Reinforced Polymers (CFRPs) are limited and the effect of strengthening on the strain of unbonded pre-stressed steel is not well characterized. Estimating the flexural capacity of unbound post-tensioned members using the design methodology specified in the design guidelines for FRP strengthening techniques of bonded post-tensioned members does not provide a reliable evaluation. This study investigates the behavior of unbonded post-tensioned concrete members with partial strand damage (14.3% and 28.6% damage) and strengthened with CFRP laminates using a near-surface mounted technique with and without U-wrap anchorages. The experimental results show
... Show MoreTwenty five samples out of sixty wound swabs taken from burn patients were identified as P. aeruginosabacteria by conventional methods. Antibiotics susceptibility tests were performed against thirteen antibiotics. P. aeruginosa samples were treated with 0.5 mg/ml of Safranin O solution then irradiated with 532nm Q-switched Nd:YAG laser at four energy densities (0.324, 0.704, 1.380, and 1.831 J/cm2) for different times of 5, 8 and 11 minutes with 5Hz repetition rate. The viability, susceptibility to antibiotic and production of pyocyanin were determined before and after irradiation. The results showed that the number of CFU/ml of P. aeruginosa decreased with increasing the dose of irradiation. Complete killing of cells was observed at 1.8
... Show MoreCadmium oxide (CdO) thin films were deposited using the sequencing ion layer adsorption and reaction (SILAR) method. In this study, the effect of the pH value of an aqueous solution of cadmium acetate at a concentration of 0.2 mol of the cadmium oxide film was determined. The solution source for the cadmium oxide film was cadmium ions and an aqueous ammonia solution. The CdO films were deposited on glass substrates at a temperature of 90 ℃. The cadmium oxide film thickness was determined by the weight difference method at pH values (7.2, 8.2). X-ray diffraction (XRD) and scanning electron microscopy (SEM) showed that the size of the crystals increased with the increase in the solution (pH). While the UV-visible spectra of the fil
... Show Morehe effect of different cultural conditions on production of bioemulsifier from Serratia marcescens S10 was determined; different carbon and nitrogen sources were used such as: different oils include: edible (vegetable) oils (olive oil, sesame oil, sun flower oil and corn oil) and heavy oils (oil 150, oil 60, oil 40) as carbon sources and (NH4Cl, casein, (NH4)2SO4, peptone, tryptone, gelatin and yeast extract) as nitrogen sources were added to production media. Bioemulsifier was estimated by measuring the surface tension (S.T), emulsification activity (E.A) and emulsification index (E24%). The best results of bioemulsifier production from Serratia marcescens S10 were obtained at pH8 and incubated at 37ºC for 5days, using sesame oil
... Show MoreThis paper presents the study and analysis, analytically and numerical of circular cylindrical shell pipe model, under variable loads, transmit fluid at the high velocity state (fresh water). The analytical analysis depended on the energy observation principle (Hamilton Principle), where divided all energy in the model to three parts , strain energy, kinetic energy and transmitted energy between flow and solid (kinetic to potential energy). Also derive all important equations for this state and approach to final equation of motion, free and force vibration also derived. the relations between the displacement of model function of velocity of flow, length of model, pipe thickness, density of flowed with location coordinate x-axis and angle
... Show MoreFire is the most sever environmental condition affecting on concrete structures, thus investigating for fire safet, IJSR, Call for Papers, Online Journal
The aim of this investigation was to study the impact of various reaction parameters on wastewater taken from Al-Wathba water treatment plant on Tigris River in south of Baghdad, Iraq with sodium hypochlorite solution. The parameters studied were sodium hypochlorite dose, contact time, initial fecal coliform bacteria concentration, temperature, and pH. In a batch reactor, different concentrations of sodium hypochlorite solution were used to disinfect 1L of water. The amount of hypochlorite ions in disinfected water was measured using an Iodimetry test for different reaction times, whereas the Most Probable Number (MPN) test was used to determine the concentration of coliform bacteria. Total Plate Count (TPC) was utilized in this study to
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