This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
The topic area of that’s research dealing with values which adopted by Iraqi people since 1980, many changes and variables which make many situations and skills which the life is suitable in war and conflicts times. That’s values like traditional and ordering, traditionalism mean the conservation about values s and tradition which society adopted its. The Iraqi society suffering from many changes since 1980-2003, the consequently of that’s changes make Iraqi citizen more interested about luxury needs like clothes, while decreasing the interested about liberty of thought, beauty, show evidence of identity, and openness of mind. The processing of values changes associated with political behavior of Iraqi people which lead to weaken o
... Show MoreA research was conducted to determine the feasibility of using adsorption process to remove boron from aqueous solutions using batch technique. Three adsorbent materials; magnesium, aluminum and iron oxide were investigated to find their abilities for boron removal. The effects of operational parameters on boron removal efficiency for each material were determined.
The experimental results revealed that maximum boron removal was achieved at pH 9.5 for magnesium oxide and 8 for aluminum and iron oxide. The percentage of boron adsorbed onto magnesium,aluminum and iron oxide reaches up to 90, 42.5 and 41.5% respectively under appropriate conditions. Boron concentration in effluent water after adsorption via magnesium oxide comply with th
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 acetyl
... Show MoreLet S be an inverse semiring, and U be an ideal of S. In this paper, we introduce the concept of U-S Jordan homomorphism of inverse semirings, and extend the result of Herstein on Jordan homomorphisms in inverse semirings.
Abstract
Back ground: Renal cell carcinoma is an uncommon condition that develops during pregnancy. Due to a lack of conventional norms and a dearth of literature, its management is a serious issue.
Case presentation: We will discuss a case study of a twenty-year-old female girl who is pregnant G1 P1 A0, has had five missing periods (20 weeks gestation), and has frank hematuria due to a massive, incidentally detected renal cell carcinoma. We also go through the current guidelines for treating kidney malignancies during pregnancy, as well as the imaging studies that are now available.
Conclusion: Although the best time for surgery is debatable, a mult
... Show MorePredicting the maximum temperature is of great importance because it is related to various aspects of life, starting from people’s lives and their comfort, passing through the medical, industrial, agricultural and commercial fields, as well as concerning global warming and what can result from it. Thus, the historical observations of maximum and minimum air temperature, wind speed and relative humidity were analyzed in this work. In Baghdad, the climatic variables were recorded on clear sky days dawn at 0300 GMT for the period between (2005-2020). Using weather station's variables multiple linear regression equation, their correlation coefficients were calculated to predict the daily maximum air temperature for any day during
... Show MoreThe Constitution of the Republic of Iraq for the year 2005, in force and following most of the previous Iraqi constitutions and the constitutions of the Arab countries, states that Arabic is the official language of the state. Recognition of the great and lofty status of it, it is the language sanctified by the Creator (Almighty), by choosing a language not written by Heaven and the dominant of them all (the Holy Quran). In addition, it is also the endowment of lingual to the seal of his prophets and the leader of his messengers, the greatest Prophet Muhammad bin Abdullah (peace be upon him). Moreover, this is what questioned the study of the rules of this constitutional demarcation of the Arabic lang
... Show MoreA field experiment was conducted at the field of the Dept. of Field Crop Sci. / College of Agriculture / University of Baghdad . The objective was to determine the values of relative constant of three – way and double crosses of maize . Ten inbreds were used and crossed during spring and fall seasons of 2009 to produce three - way and double crosses , and ten hybrids were taken from each group . The ten hybrids were grown and selfed during spring 2010 to produce 2 seed . Three way and double crosses were sown with their parents and 2 seed during fall 2010 in RCBD with four replicates . Leaf area , total dry matter , row/ear , grain/ear , grain weight and grain weight/plant of hybrids , parents and 2 plants were taken . Results showed that
... Show MoreLet m ≥ 1,n ≥ 1 be fixed integers and let R be a prime ring with char (R) ≠2 and
(m+n). Let T be a (m,n)(U,R)-Centralizer where U is a Jordan ideal of R and T(R)
⊆ Z(R) where Z(R) is the center of R ,then T is (U,R)- Centralizer.