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 research aims to determine the impact of the strategy performance evaluation and of the Standards (leadership, people, knowledge, processes, financial) in the achievement of organizational effectiveness in accordance with the dimensions (planning and setting goals, Exploitation of the Environment, achieve the goals, the ability to adapt, information management and communications) and the relationship between them, the problem of the research in the growing interest in the process of performance evaluation for organizations, the erroneous belief that the performance evaluation activity is useful, and the fact that performance evaluation process is one of the main tasks of the work of the Office of the Inspecto
... Show MoreA collection of pictures of traditional Kurdish women's national clothing and contemporary clothing was collected. A visit was also made to the city of Sulaymaniyah and the city of Halabja to find out the foundations of traditional clothing for the Kurdish regions and the impact of contemporary fashion on traditional dress. Which represents the culture and regionalism and reflects the picturesque nature of northern Iraq, and in order to complete the study, the parametric measurements of the clothes were analyzed and the graphs of the dress and its accessories were re-drawn to understand and make a comparison between them to study the clear influences and changes and examine the possibility of benefiting from them in sewing contemporary f
... Show MoreAssessment should give more attention on the learning achievement of the curriculum. Portfolio- based learning assessment (PBLA) is utilized in language learning materials recently .It is assessment tools to test the learners’ learning for instance open-ended problem solving, and creative and critical thinking, imaginative, reflective, have the capacity to apply their information in new issues, and to express oral and composing. This paper aims to discover the impact of utilizing (PBLA) on students’ performance at College of Education (Ibn –Rushd) in English Department the third stage. To fulfill the aim, a sample of the study is (64) EFL students of two groups. The study used a test and an instrument design .The test group ut
... Show MoreThis contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as a
... Show MoreThere is a growing need for up-to-date data for rapid decision making in the modern digital age. Recently, the need for high-resolution topographic maps is highly demanding by most mapping clients. With the maturing automatic structure from mobile and multi-view stereoscopy software, small organizations and individuals now have the ability to make their own surveys based on mobile mapping devices. This study looks at how feasible using low-cost Unmanned Aerial Vehicle (UAV) as a mobile mapping device for photogrammetric topographical surveys. It is showing the impact of different UAV flight settings and parameters on the accuracy of mapping products. An automatic scenario for photogra
An experimental study is conducted to investigate the effect of heat flux distribution on the boiling safety factor of its cooling channel. The water is allowed to flow in a horizontal circular pipe whose outlet surface is subjected to different heat flux profiles. Four types of heat flux distribution profiles are used during experiments: (constant distribution profile, type a, triangle distribution profile with its maximum in channel center, type b, triangle distribution profile with its maximum in the channel inlet, type c, and triangle distribution profile with its maximum in the channel outlet, type d). The study is conducted using heat sources of (1000 and 2665W), water flow rates of (5, 7 and 9 lit/min). The water
... Show MoreThe aim of the research is to identify the educational and psychological effects of the positive and negative aspects of using social networking websites. The researcher administered a number of questions to (250) users of different types of social networking websites. He analyzed his research results and obtained a number of results. The research has reached a number of recommendations and suggestion: Regulating the use of social media. Monitoring the parents of the sites used by children in a way that they do not feel they are observers. It is necessary to devote an hour daily to show the importance of real social life for children other than using social media. It is necessary to show the importance of choosing friends who hav
... Show MoreA new pavement technology has been developed in Highway engineering: asphalt pavement production is less susceptible to oxidation and the consequent damages. The warm mix asphalt (WMA) is produced at a temperature of about (10-40) oC lower than the hot asphalt paving. This is done using one of the methods of producing a WMA. Although WMA's performance is rather good, according to previous studies, as it is less susceptible to oxidation, it is possible to modify some of its properties using different materials, including polymers. Waste tires of vehicles are one of the types of polymers because of their flexible properties. The production of HMA, WMA, and WMA modified with proportions of (1, 1.5, and 2%) of rub
... Show MoreBackground: One of the most prevalent procedures in oral surgery is the removal of impacted mandibular third molars, typically accompanied by trismus, edema, and pain. Several methods and biomaterials were implemented to mitigate or avoid these surgical problems. Objectives: To evaluate the efficiency of chlorhexidine gel (WISDOM®) in minimizing postoperative sequelae associated with the impacted mandibular third molar that will be surgically extracted and its role in promoting early soft tissue closure of the surgical site. Methods: The study design was a double-masked and randomized, controlled clinical study that included healthy patients needing the removal of a mandibular third molar through surgery. The participants were rand
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