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.
In this paper we prove the boundedness of the solutions and their derivatives of the second order ordinary differential equation x ?+f(x) x ?+g(x)=u(t), under certain conditions on f,g and u. Our results are generalization of those given in [1].
APDBN Rashid, Review of International Geographical Education Online (RIGEO), 2021
Newly prepared derivatives of Heterocyclic of dicarboxylic acid include 1, 2, 4-Triazoledicarboxylic acid. Thiocarbohydrazine (TCH) reacts with aliphatic and aromatic dicarboxylic acids, and when these resulting compounds interact with compounds containing a group of carbonyl they result in Schiff base, which are very important in the industrial and medical fields and the acids used (oxalic acid, succinic, terephthalic) to prepare the triazole, then the reaction with Para-chlorobenzendihaide. and some physical properties were measured for these products. The biological activity of the prepared compounds has been studied, and it has been shown that they have different effects on the bacteria, compounds prepared with Fourier Transform Infrare
... Show MoreThis research was designed to investigate the factors affecting the frequency of use of ride-hailing in a fast-growing metropolitan region in Southeast Asia, Kuala Lumpur. An intercept survey was used to conduct this study in three potential locations that were acknowledged by one of the most famous ride-hailing companies in Kuala Lumpur. This study used non-parametric and machine learning techniques to analyze the data, including the Pearson chi-square test and Bayesian Network. From 38 statements (input variables), the Pearson chi-square test identified 14 variables as the most important. These variables were used as predictors in developing a BN model that predicts the probability of weekly usage frequency of ride-hai
... Show MoreThis research deals with the nature of the Turkish attitude towards the events of the Arab Spring which the Arab region witnessed recently, as this attitude is characterized by hesitation and utter confusion about those events at its beginning. However, the development of events and the consequent repercussions led the Turkish decision makers of the foreign policy to reconsider their attitude towards those events for political, economic, cultural and social motives.
Aim: To evaluate the commercial pure titanium disks that structuring by laser in two design (dot and groove) each one with three different laser scan (5, 15 and 25) and comparing with titanium surface that not subjected to any surface structuring (control) through measuring the wettability test and surface roughness test. Materials and methods: Structuring on the surface of the commercial pure titanium (CP Ti) disks was performed via using fiber laser CNC machine in two design (dot and groove) in three different laser scans (5, 15 and 25), then the structuring disks analyzed with the control group by atomic force microscope and water contact angle test. Results: The results of this study showed that the surface roughness and the wettability
... Show MoreThis paper studies the main characteristics of the traditional urban configuration of Arab cities, as an important built heritage, discussing the approach adopted with such configuration at the local level, and examines its ability to preserve the character of the city, as well as, its responsiveness to the recent requirements of its society that constantly change; in order to reach the appropriate procedures to deal with the traditional urban configuration of the Iraqi city to achieve a vital cultural communication with the vernacular built heritage, by dealing with the Form-Moral Values structure. Due to its importance within other traditional Iraqi cities, the research chose Al-Kadhimiya as a case study, so it discusses and compares
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