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 research tri metal oxides were fabricated by simple chemical spray pyrolysis technique from (Sn(NO3)2.20 H2O, Zn(NO3)2.6 H2O, Cd(NO3)2.4 H2O) salts at concentration 0.1M with mixing weight ratio 50:50 were fabricated on silicon substrate n-type (111). (with & without the presence of grooves by the following diemensions (20μm width, 7.5μm depth) with thickness was about ( 0.1 ±0.05 µm) using water soluble as precursors at a substrate temperature 550 ºC±5, with spray distance (15 cm) and their gas sensing properties toward H2S gas at different concentrations (10,50,100,500 ppmv) in air were investigated at room te
... Show Moresix specimens of the Hg0.5Pb0.5Ba2Ca2Cu3-y
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 MoreComplexes of 1-phenyl-3-(2(-5-(phenyl amino)-1,3,4- thiadiazole-2-yl)phenyl) thiourea have been prepared and characteized by elemental analysis, Ff-[R, and u.v./ visible spectra moreover, determination of metal content M%o by flame atomic absorption spectroscopy, molar conductance in DMSO solution and magnetic moments (peffl. The result showed that the ligand (L) was coordinated to Mn*2, Ni*2, Ct*2,2n*2,Cd*2, and Hg*2 ions through the nitrogen atoms and sulpher atoms. From the result obtained, rhe following general formula [MLClz] has been given for the prepared complexes with an octahedral geometry around the metal ions for all complexes. where M= Mn*2, Ni*2, cu*2, zn*z, cd*z, and Hg*2 l= l-phenyl-3-(2-(5-(phenyl amino)-1, 3,
... Show MoreCupressus sempervirens L., Cupressaceae, that is known as evergreen cypress, Mediterranean cypress and in Arabic called “al -Sarw. It is an evergreen, medium sized, longevity, and wide distributed over all the world. The plant represents an important member of conifer plants which characterized with aromatic leaves and cones. Cupressus sempervirens have been ethnobotanical uses as an antiseptic, relief of cough, astringent, antispasmodic, wound healing and anti-inflammatory. Aims of this work are phytochemical analysis, isolation and structural identification of Quercitroside (quercitrin) and essential oil in Iraqi C. sempervirens. Isolation of quercitrin was
... Show MoreThe present study identifies the linguistic means used to realize hyperbole in poetry as a rhetorical device that makes readers experience the beauty of poetic language. To achieve the aim of the study, a model of analysis in accordance with Spitzbardt (1963), Norrick (1982), and McCarthy & Carter (2004) is used. The analysis of data under investigation reveals that hyperbole is a crucial aid used by poets to portrait the real world as imaginative. In conclusion, poets prefer using lexico-grammatical repertoires than lexico-grammatical configurations. Keywords
In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b
... Show More