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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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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.

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Publication Date
Mon Sep 02 2024
Journal Name
Palestine Journal Of Mathematics
Class of Holomorphic Functions Considering Seven-Parameter Mittag-Leffler Function
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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
A Comparative Study for Estimate Fractional Parameter of ARFIMA Model
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      Long memory analysis is one of the most active areas in econometrics and time series where various methods have been introduced to identify and estimate the long memory parameter in partially integrated time series. One of the most common models used to represent time series that have a long memory is the ARFIMA (Auto Regressive Fractional Integration Moving Average Model) which diffs are a fractional number called the fractional parameter. To analyze and determine the ARFIMA model, the fractal parameter must be estimated. There are many methods for fractional parameter estimation. In this research, the estimation methods were divided into indirect methods, where the Hurst parameter is estimated fir

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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
The extent of UMOD gene polymorphism and its level in type 2 diabetes patients
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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
The distance variation due to mass transfer and mass loss in (13.6+8) Mand (13+10) M binary star systems
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In this research the change in the distance of the two stars in two binary star systems (13.6+8)M8and (13+10)Mwas studied, through the calculations the value  (rate of mass transfer) of the two phases of dynamical stages of mass which are mass loss and mass transfer has been extracted in its own way ,by extracting the value of  the value of (the distance variation between the two stars) has been found only in the mass transfer stage by using mathematical model ,in mass loss stage  and   were calculated from the change and the difference between the values of each at different times of binary star system evolution ,it was found that  the maximum values of  and  are in ma

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Publication Date
Sat Dec 01 2018
Journal Name
Al-nahrain Journal Of Science
Variation between Antagonistic Activity of Rosmarinus officinalis Essential Oil and Biosynthesized Silver Nanoparticles from the Essential Oil against Some Fungi
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Publication Date
Thu Sep 28 2023
Journal Name
History Of Medicine
Pregnancy and left ventricular remodeling: Echocardiography parameter
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Profound maternal hemodynamic changes occur in order to satisfy the demands of a growing foetus. Early in pregnancy, peripheral vascular resistance (PVR) lowers, generating a considerable rise in cardiac output. Many parameters are employed for measuring the LV systolic function with different echocardiographic modalities including: M-Mode echocardiography, two-dimensional echocardiography, three-dimensional echocardiography, tissue doppler imaging.

Publication Date
Wed Jul 10 2019
Journal Name
Journal Of Basic Education
Viscometric and Activation energy study of PEG 6000 in water , and solution of DMSO with water at 298.15K, 308.15, 318
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Publication Date
Wed Jun 01 2022
Journal Name
Chalcogenide Letters
Influence of Al dopant on structural and optical parameters of AgInSe2 thin film
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Chalcopyrite thin films ternary Silver Indium Diselenide AgInSe2 (AIS) pure and Aluminum Al doped with ratio 0.03 was prepared using thermal evaporation with a vacuum of 7*10-6 torr on glass with (400) nm thickness for study the structural and optical properties. X-ray diffraction was used to show the inflance of Al ratio dopant on structural properties. X-ray diffraction show that thin films AIS pure, Al doped at RT and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112). raise the crystallinity degree. AFM used to study the effect of Al on surfaces roughness and Grain Size Optical properties such as the optical band gap, absorption coefficient, Extinction coefficient, refractive ind

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Agricultural And Statistical Sciences
Influence of yeast and intercropping system on growth and yield traits of pea
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Scopus
Publication Date
Tue Jun 01 2010
Journal Name
Al-khwarizmi Engineering Journal
'Influence of Draft Tube Diameter on Operation Behavior of Air Lift Loop Reactors
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The ratio of draft tube to reactor diameters is of decisive importance for the operation behavior of air lift loop reactors. The influence of draft tube geometry was investigated with respect to oxygen mass transfer and mixing time. The diameter ratio was varied between 0.33 and 0.80. The measurements were performed in two loop reactors with liquid capacities of 11.775 and 26.49 liters using aqueous with solutions of different coalescence behavior. The results show that there is no single diameter ratio which would produce most favorable conditions for the two process parameters. With respect to the more important requirements of aerobic cultures, i.e high oxygen mass transfer and efficient mixing, a diameter ratio between 0.5 and 0.6 is

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