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
financial market occupy very important place in the economic activity all over the world countris, and its importance increased with considerable technological progress in the world of transportation ,communications and information where its impact have spread over the whole world, which led to link the international economy in a kind of international relations so that the open policy became the prevailing trend in national and regional economies within the framework of the new world order.
the international economy has faced the financial crisis, global, that hit all world economies although the United States is the center of the crisis and the starting spark for it w
... Show MoreIn the present work effect of recycled heating and cooling on the values of concrete compressive strength due to high temperature of 4000C was studied.
The tests show that the percent of reduction in compressive strength of the samples which exposed to a temperature of 4000C for one cycle was 32.5%, while the reduction was 52.7% for the samples which were exposed to recycled heating and cooling of ten times .
Moreover a study of the effect of specimen sizes on the percentages of compressive strength reduction due to high temperature
... Show MoreThe study aims to identify the extent the academics in colleges of applied sciences are familiar with the themes of the national strategy of education 2040 in the Sultanate of Oman. The researchers used the descriptive approach, as well as they adopted a questionnaire with five dimensions as a tool for data collection, which was applied to (120) academics. The results showed that the academics of the applied colleges' familiarity with the National Strategy for Education 2040 in the Sultanate of Oman is average. The study also found that there were no statistically significant differences in the academics estimates of the extent of the Colleges of Applied Sciences academics’ familiarity with the themes of the National Education 2040 Str
... Show MoreThe study aimed to determine the impact of energy for the north and south magnetic poles on the the growth of bacteria isolated from cases of tooth decay, 68 swabs were collected from surfaces of faulty tooth, the detected of Staphylococcus aureus
... Show MoreThe objective of this research is to determine the relationship between the performance evaluation process and the training programs for the employees, to identify the extent of the organization's commitment to perform the performance evaluation process for its employees and to use the results of this process in determining the appropriate training programs. Performance evaluation, functional analysis, evaluation method used, dependent variable (training programs) and its dimensions, type of programs, program objectives, program curriculum, And the application of the field research methodology and the questionnaire, which included 146 individuals to know their views and analyz
... Show MoreThe beginning of COVID-19 in Wuhan, China in late December 2019 and its worldwide transmission has led the World Health Organization to formally address the pandemic. The pandemic has imposed influential impacts on different environmental, economic, social, health, and living aspects. Publishing in scholastic journals was not immune from these impacts.
Abstract:
This tribe had lived in Iraq since the first century A.D. Persia tried to
keep this tribe away from Iraq, but without result. The tribe managed to get
victory against Persia in the battle of Dhyqar.
When the Muslims had come to conquer Iraq, Rabi’a welcomed them
and takes part in that action.
That tribe helped the caliph Ali in the Jammal and Sifffen wars in order
to remain Iraq the center of the Islamic caliphates this tribe had felt very sad
and sorrowful when the caliphate become to the Umayyad . This tribe did not
give up, so this tribe did what could be done to help those who had revolted
against the Umayyad. Rabi’a did that in order to get ride of the Mudriat alsham,
and favored Rabi
Abstract
This study was to demonstrate the role-use planning scientific methods is disabled and little used in the planning and follow-up construction of vital projects in the province of Baghdad, including network planning methods, in order to find the optimal time to finish the project in light of the resources available and the budget set for it, in the current research has been used the most prominent network planning methods and two stylistic (CPM / PERT), was the application of the critical path method on standard-design school project (traditional) to draw Action Network according to confirmed times for the activities of the project and account his Crashing time , It was Pert technique applied to the project hemato
... Show MoreThe study aimed to achieve the following: Developing comprehensive quality standards for evaluating the curricula of Arabic Language Departments in Colleges of Education at Iraqi universities. Evaluating the curricula of Arabic Language Departments in light of comprehensive quality standards. The study was delimited to: The Arabic language curricula—namely (grammar, morphology, literature, rhetoric, criticism, and prosody)—taught in Arabic Language Departments across their four academic years for the academic year (2010/2011). Arabic Language Departments in Colleges of Education at Iraqi universities (Baghdad, Diyala, Mosul, Basra, and Babylon). Faculty members of Arabic Language Departments in Colleges of Education at Iraqi universitie
... Show More