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
Although the subject of biofuels industry is linked directly to the energy sector, but has links and numerous indirect effects, in particular effects on the environment and agriculture, this study (opportunities and challenges of biofuels industry and impact on the development of the agricultural sector in developing countries) a modest step to identify the industry in detail and identify the types of products and raw materials entering, then define or limit the positive and negative impacts of this industry in General and for specific products In particular, detailed, and then flip all those effects on the agricultural sector in developing countries can benef
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(13)
Background: Mother-infant bonding is an important psychological step postpartum and disturbed relationship may carry dramatic consequences as a psychological disorder which may affect the periodontal health of the mother. The aim of the present study was to assess the effect of the postpartum Mother-infant bonding on their periodontal condition. Materials and Methods: Mothers in the postpartum period with age range 20-35 years were subjected to postpartum Bonding Questionnaire (PBQ). Periodontal health status was assessed by measuring probing pocket depth and clinical attachment level. Results: The mean values of both probing pocket depth (PPD) and clinical attachment loss (CAL) were higher among disordered mothers than mothers with normal
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(1)
This study presents the effect of laser energy on burning loss of magnesium from the holes' drilled in aluminum alloy 5052. High energy free running pulsed Nd:Glass laser of 300 µs pulse duration has been used to perform the experiments. The laser energy was varied from 1.0 to 8.0 Joules, The drilling processes have been carried out under atmospheric pressure and vacuum inside a specially designed chamber. Microhardness of the blind drilled holes has been investigated .The results indicated that the magnesium loss could be manipulated by adjusting the focusing conditions of the laser beam. Almost, the obtained holes were free of cracks with low taper and low sputter deposition. .The holes performed under atmospheric conditions have high
... Show MoreThe present study aims at finding out the (effect of the Caroll’s pattern on the second intermediate class pupils' achievement in geography)
The partial experimental design of two groups, experimental and control, with pre-post tests is used. The sample is represented in (74) female pupils. The sample is divided into two groups (38) experimental group and (36) control one. The sample is selected from first intermediate class pupils ( Am Salama Secondary School for girls) \ Baghdad\ Al-karkh-1, for academic year 2015-2016.
The researcher has equalized the two groups in several variables: the previous achievement tests, intelligence, age in months, the scor
... Show MoreStrategic decision making is considered one of the important processes for senior management in contemporary business organizations and service organizations due to the properties of the service such as intangibility, concomitance and mortality. Decision-making has three approaches according to the opinions of most of the writers and researchers in the administrative area: an analytical approach, intuitive approach and behavioral approach. This research is trying to discover the nature of the relationship in terms of the link between the impact of each of these approaches and efficiency of marketing services by selecting an intentional sample of 58 researches from the Directorate General of Traffic, one of the Iraqi Interior Ministry ins
... Show MoreMonetary sterilization policies are one of the modern trends of monetary policy in rentier countries, specifically to confront the positive shocks in foreign assets flowing into the national economy and the impact of these shocks on monetary and real variables. And that the Central Bank contains these emergency increases in foreign exchange with the aim of avoiding the impact of this increase on the official local currency through its three main monetary tools, which are the rediscount rate, the legal reserve, and open market operations. As well as the relationship between the central bank and the objective of external balance, which is reflected in the balance of payments balance, the central bank resorts to managing the exchange rate
... 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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Abstract
The term public budget defects became nowadays a chronic, economical phenomenon, almost all the countries weather advanced or development country suffered from it, despite the different visions to economic schools of a thought to accept or reject the deficit in public budget but the prevailed opinion that is needed to rule the role of the state by reducing the public spending which led to continuous deficits in public budget and the consequent upon increase in government borrowing, increase taxes on income and wealth, thus weakening the in contrive for private investment which contributed to the increase of in flationary stagnation, it became a duty to state covered by the lack of financial sources
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Background: Low-level laser therapy (LLLT) has been extensively applied to improve wound healing due to some biostimulatory properties presented by laser arrays apparently able to accelerate the repair of soft tissue injuries. However, the role of proinflammatory interlukines not been studied yet. IL_1 ? represent one of the most important poroinflammatory interlukines that involved in wound healing. The goal of this study was to investigate the effect of 790-805nm diode laser on the expression of IL_1 ? during wound healing in mice. Materials and Methods: Standard-sized wounds (1.5cm) were carried out in the face of 96 white albino mice. Half of them underwent LLLT treatment (360 J/cm 2) at 790-805 nm delivered immediately after wound pro
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