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.
Polish Academy of Sciences
In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k
... Show MoreINFLUENCE OF SOME FACTOR ON SOMATIC EMBRYOS INDUCTION AND GERMINATION OF DATE PALM BARHI C.V BY USING CELL SUSPENSION CULTURE TECHNIQUE
this research is to identify the level of information awareness of the chemistry students in their fourth year studying at Ibn Al-Haytham Education College of pure sciences at the University of Baghdad. The research sample consisted of (107) male and female students out of the total number of (153) students studying during the (2017-2018) academic year, The sample therefore represents 71% of the total students. The research methodology used consisted of two parts. The first part is concerned with measuring information awareness using a multiple choice type of test related to (40) issues. The students were required to select the between (5) alternative answers for each issue. The objectives of the test and the issues used are to measure the
... Show MoreINFLUENCE OF SOME FACTOR ON SOMATIC EMBRYOS INDUCTION AND GERMINATION OF DATE PALM CV BARHI BY USING CELL SUSPENSION CULTURE TECHNIQUEe
Blends of polyvinyl pyrrolidone (PVP) and polyvinyl alcohol (PVA) in equal weight ratios (50 wt.% PVP + 50 wt.% PVA) were doped with 15% of various lithium salts (Li2CO3, LiNO3, Li2SO4H2O, and LiCl) and prepared using the solution-casting method, with dimethylformamide (DMF) as the solvent. The impact of these salts on the blends was analyzed and the results showed that the energy gap was decreased by adding lithium salts Li2CO3, LiNO3 and Li2SO4.H₂O. The minimum energy gap value was 3.5 eV obtained from PVP/PVA:15% Li2CO3. The optical constants were determined in the range of 300-1100 nm. The results showed that all the optical constants for doped blends were grown with the addition of lithium salts. The FTIR study confirms the c
... Show MoreThe research aims to find out the impact of wages and benefits systems on the performance of employees, which included the research community on a sample of employees in the company, and the sample consisted of (50) employees and an employee, A questionnaire composed as prepared (23) paragraph, use the promised statistically methods in data collected by the questionnaire analysis. The research reached a number of results, the most prominent of which were: There is a correlation between wage systems, benefits and performance of employees, and the presence of the impact of the systems of wages and benefits to the performance of employees. The research was presented a set of recommendations including: increasing the effectiveness of
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