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
The aim of the research is to demonstrate the role of uncertainty in adopting the general requirements for the strategic environmental assessment of service departments in Babil Governorate and the Environment Department. By focusing on a range of environmental problems, despite the efforts exerted to deal with the environme
... Show MoreMost of us are tired of the circumstances that surround us because of their deficiency, deprivation, and sullenness, even though troubles and pains are the soil in which the seeds of strong personality sprout.
The content of the research is summed up in the fact that there is no need to frown, so let our face be free, and our word good and tolerant, so that we can be the most loving people of those who give them, and the Messenger of God (may God’s prayers and peace be upon him and his family) was known to be the heaviest concerns of people, but he was most smiling of people, by smiling, we buy lives, so we should get used to it, because that gives us hope and finds the world in our hands, an
... Show MoreA great abbey in the Shari'a, and is therefore destined to be preserved in many texts and by methods
There are many prayers in the Qur'an and Sunnah to encourage them
They have a clear relationship with the preservation of the purposes of the Sharia in general, and with a purpose
Save the mind in particular, but the scholars - the mercy of God - when they declare that the costs of Sharia
Due to the preservation of my intentions in the creature, they limit their words to orders and intentions, and are not exposed
In particular,
If they were included in the texts of the Shariah and Tawjiyatiya,
To be related to the preservation of the purposes of the law, which confirms the words of the former leaders, and light the li
It is necessary to examine the nature of the Turkish position and what Turkey seeks to achieve at the international, regional and Iraqi levels. Or is this external role an expression of foreign policy and has not yet reached the level of maturity that reaches the stage of strategy? The answer to this question is the essence of research in the Turkish role. The answer to this question requires the realization of the elements and pillars that guarantee Turkey's continuity and survival. Continuity is a cornerstone of the strategy. The continuity of the role and its interaction with the event and the ability to employ multiple alternatives are what qualify the state to describe its politics. The external strategy has evolved into. In order t
... Show MoreThis research is concerned with documenting and chronicling the art of NFTs art in the Saudi artistic cultural scene, the importance of which stems from the lack of scientific sources that document this field until the preparation of this research and aims to trace historically the emergence of the field of NFTs art in the Kingdom of Saudi Arabia in the arts sector through the experiences of Saudi artists. The most prominent events for the culture, arts and technology sector, and other Saudi sectors. The research dealt with the history of the emergence of the field of NFTs art, which extends from the history of digital arts, and reviewed the most famous works of NFTs art.
As a result of the technical revolution and the artistic move
The study deals with the effectiveness of satellite channels in spreading the culture of volunteer work among young people. It is an applied study aimed at understanding the extent to which the sample understands the culture of volunteering, determining the type of relationship between the satellite channels programs and the perception of the sample of the culture of voluntary work and the relationship between the characteristics of the sample and the effect of satellite channels in their directions, And to identify the relationship between the demographic variables of the sample and to participate in voluntary work.
A sample study was conducted for students of faculties of the University of Baghdad, consisting of (150) single male an
The recent escalation in Southeast Asia showed that the region is on the verge of political and economic crises through the United States and its allies imposing economic sanctions against China, and a military escalation that may begin with China’s invasion of Taiwan, especially since two-thirds of the American forces in the world are located in the Taiwan Strait and the South China Sea.
The United States claims that it is ready to defend the island of Taiwan in the event of the start of Chinese military operations, but the reality shows that the United States supports Taiwan militarily by equipping it with modern weapons to defend itself. Supporting Taiwan economically by engaging it in trade agreements with US allies in the r
... Show MoreThis study seeks to uncover the aesthetics of the internal rhythm and its effectiveness in
enriching the poetic text with the music tone at represented in the art of repetition and the
permit and recycling division and put back on the chest and the naturalization interview and
counterpoint.
And try to stand on the impact of internal rhythm to highlight the meaning of spelling and
irony with poet Ibn Bassam Al-Bagdadi and have a close look at the literary and
psychological motivations that led the poet to employ these colors in his ridicule and the
extent of its contribution to intensify the poetic alphabetic flush.
And deepening the meanings and provide poetic text in different aesthetics, there is no doubt
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