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.
It is obvious that the constitutional- political structures which has been emerged in Iraq after the occupation in 2003 frame worked by many sectarian, ethnic, tribal and political orientations, pushing forewords to escalating the contradictions between social- political powers, however, these changes unfortunately result not just destroy and taking apart the political regime and his authority, but the state and his institutions as well, although, did not stamped as wise and rational change for better future to new Iraq and its political, civil and military institutions. Finally, as quick as Iraq start to bisects to sectarian, ethnic and national components according to the new political – social components of Iraq. Indeed, what is req
... Show MoreIT has its impact on all aspects of life, including its planning and operations. Based on the assumption that the plan can adapt any technique as an analytical tool within broader dimensions to include society in general and meet the requirements of that society. They have neutral values, meaning and usefulness rather than being adopted as abstract goals or objectives so that the planner or the decision-maker can benefit greatly from them. This information technology is summarized in three main axes: First: Geographic Information Systems. Second: computer modeling. Third: visual simulation and the Internet. The problem of research is that the decision-making environment of the plan is surrounded by uncertain information-planning conditio
... Show MoreWadi AL – yabis situated to the north jorden , its extended from Aglon
mountain to the jorden river , the surveying of this valley about 186 KM , and the
highest point in it about 1200 m upon the sea level , the lower point ther under the
sea level . This study lay to appear the historical important and to study the variation
of environment and population which happened in the different periods , in the
beginning the Paleolithic until the later period , and to understand the environment ,
political and economical circumstances , which it can to influenced or limited in
human behavior from choosing , the settlement sits and than ( we could ) knowledge
of living ways and the tools which they used in there living a
Abstract: The aim of this study was to identify the Distress Tolerance among the Employees in Media and Communication in Baghdad.and to identify the significance of the differences between sex ,scientific specialization ,age,and marital status. and the researcher used the Distrees Tolerance measure for Simon &Gahar 2005. The sample of the study consisted of(37)Employees.The Scale of Distrees Tolerance were used as the study tools after being checked for their Validity and Reliability. The research results indicated that employees have high scores on the scale of stress tolerance and that there are statistically significant differences between the age groups and between married and unmarried people a
... Show MoreAbstract
Tourism is one of the essential economic fields of many countries, both developed and developing. The social plays a greater role in the continuous awareness of a tourist culture based on the need to attract tourists continuously. the tourism heritage and state-owned tourism are the main factors in attracting more tourists. The interest in this strategic sector makes the country the first and most active framework in the development of appropriate mechanisms for investment in this sector, all within the framework of sustainable development of society through the rational use of resources obtained by various bodies in the implementation of seve
... Show MoreThis study presented more than twenty books that dealt with the subject of (Weights of the Tawshih art), whether their study was independent and dedicated the art of Tawshih as a part of book. Therefore, the review of the sources and references on the art of the Tawshih is not specific for place or time, it was a broad and comprehensive review of all the places where the muwashahat appeared in the east and west, Andalusia was one of the most important areas covered by the study arbic Maghreb and Iraq. The art of tawshih took different forms according to the countries in which they appeared. Muwashahat is a new art that appeared in Andalusia, its main goal was to renew the Khalilian weights and to find the poetic rhythm that fits with the so
... Show MoreIn this paper we introduce the idea of the commutator of two fuzzy subsets of a group and study the concept of the commutator of two fuzzy subsets of a group .We introduce and study some of its properties .
Abstract: Various peoples have contributed to building the Islamic civilization through the achievements and creativity of their scholars. In particular, the Kurdish scholars have provided new and great services to the Holy Qur’an that deserves attention. For example, it is no secret that Sheikh Ahmadian, with his interpretation, rendered a great service to the Glorious Book of God. His style is distinguished by modernity, seriousness and objectivity, and represents a lively response to the needs of the Kurdish Muslim people. Due to the importance of Ahmadian’s interpretation of the Qur’an, therefore, I have demonstrated his approach in this research in terms of dealing with his interpretation of the Qur’an with the Qur’an, the
... Show MoreOur purpose in this paper is to introduce new operators on Hilbert space which is called weakly normal operators. Some basic properties of these operators are studied in this research. In general, weakly normal operators need not be normal operator, -normal operators and quasi-normal operators.