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.
The research aims to identify the importance of using the style of the cost on the basis of activity -oriented in time TDABC and its role in determining the cost of products more equitably and thus its impact on the policy of allocation of resources through the reverse of the changes that occur on an ongoing basis in the specification of the products and thus the change in the nature and type of operations . The research was conducted at the General Company for Textile Industries Wasit / knitting socks factory was based on research into the hypothesis main of that ( possible to calculate the cost of activities that cause the production through the time it takes to run these activities can then be re- distributed product cost
... Show MoreB3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i
... Show MoreAbstract
The phonetic replacement is the process of putting a sound or a linguistic
syllable instead of another in one word that results in changing its meaning . It is one
way of vocabulary varionsness and discrimination because replacement among the
sounds of one expression and changing its image lead to change its meaning , and
accordingly , each replaced sound has its own linguistic value that distinguishes it . In
other words , the phonetic replacement is based on system of phonemic change
which is a general phenomenon in all languages . The linguistic system doesn’t stand
straight for word unless it is based on different standards that work on variousness ,
assortment and relating the phonetic change wi
This study aims to explain the purposes of thinking in light of the Holy Qur’an. The study adopted the deductive method by analyzing the meanings of the eighteen thinking verses mentioned in the Holy Qur’an That is by referring to the ancient and contemporary book interpretations and inferring the purposes of thinking from the context of those verses. The study concluded that there are seven main purposes, for thinking in the light of the Holy Qur’an, are understanding the universal regulations, contemplating the social codes, inferring, extracting maxims and meanings from the Qur’anic proverbs, analyzing the situation objectively, balancing between interests and evils, and freeing the mind from the authority of the paranormal. T
... Show MoreText science presented a set of criteria to make the text essentially a project to create
texts and use. Me and means of cohesion script text scientists, two standard foundries and
knitting. Find this means their equivalent in the Arab rhetorical Heritage has been found, it
means foundries find Accompanying represented (link grammar in the classroom and link),
and referrals represented by (Baldmair, Ldefinition, and the name of the signal), and
deletion, and repetition, and presentation delays. As in the standard knitting it has confirmed
Albulagjun Arabs on the semantic consistency between the text components, as reflected in
the moral link in Chapter interfaces, as well as in moral coherence between parts of the te
This research deals with the study of pathways in terms of the negative effect in proving them
And the fact of this influence among fundamentalists.
The research consists of two subjects and a conclusion.
In the first section, I learned about the terms in the title of the research:
Denial and pathology.
In the second section I reviewed the pathways of illness that affect exile in it
Five: the nodding, the fitting, the sounding, the division, the rotation, the inference
A description of the absence of evidence of non-reference to it. And I figured out how
Negation in it by striking some illustrative examples as fruit
Arising from the effect of negation in proving those routes.
As a result of this research, a
The aim of this study was intended to study the effect of rifadin drug on lipids metabolism in the blood of the rabbits .Eight rabbits were used in the experiment ,they were divided into two groups ,first group(control group ) was administrated with 15mg/ml /day normal saline for 35 days ,while the second group (treated group )was administrated with (15/mg /kg/day) for 35 days of rifadin( capsule 300mg/kg).This study examined the influences of rifadin drug on the concentration of cholesterol , triglycerides , HDL ,LDL and VLDL in rabbits sera .The result showed that there were no significant increased (p>0.05) in cholesterol concentration in rifadin treated group compared with control group ,and th
... Show More The ceramics specimens as superconducting phase (Bi2PbxSr2Ca2Cu3O10+δ) with different concentrations of Pb from (0.0-0.5) were prepared by solid-state reaction method. Superconducting samples were exposed to high humidity (RH 75% at 25ºC) for seven weeks time interval. The humidity has a negative effect on the transition temperature of superconductor phase .It destroys the superconducting phase and the samples were converting to insulator.
This study was carried out to investigate the effects of magnetized water on accumulated infiltration depth. A test rig was designed and constructed for this purpose was installed at the water tests laboratory of the Department of Water Resources Engineering at the University of aghdad. The investigation was carried out by using two types of soil, different flow velocities throughout magnetizing device and different configuration of magnets over and under the water passage of the magnetizing device. The soils that were used in the experiments are clayey and sandy soils. Six different flow velocities throughout magnetizing device ranged between 0.29 to 1.19 cm/s and ten configurations of arranging the magnets over and under th
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