This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.
Metal-organic frameworks (MOFs) are a relatively new class of materials of unique porous structures and exceptional properties. Currently, more than 110,000 types of MOFs have been reported among the countless possibilities. In this study, we have synthesised a novel MOF using zirconium chloride as the metal source and 4,4'-dicarboxy-2,2'-biquinoline (bicinchoninic acid disodium salt) as the linker, which reacted in N,N-Dimethylformamide (DMF) solvent. Three preparation methods were employed to prepare five types of the MOF, and they were compared to optimize the synthesis conditions. The resulting MOFs, named Zr-BADS, were characterised using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microscopy, and
... Show MoreThe density functional B3LYP is used to investigate the effect of decorating the silver (Ag) atom on the sensing capability of an AlN nanotube (AlN-NT) in detecting thiophosgene (TP). There is a weak interaction between the pristine AlN-NT and TP with the sensing response (SR) of approximately 9.4. Decoration of the Ag atom into the structure of AlN-NT causes the adsorption energy of TP to decrease from − 6.2 to − 22.5 kcal/mol. Also, the corresponding SR increases significantly to 100.5. Moreover, the recovery time when TP is desorbed from the surface of the Ag-decorated AlN-NT (Ag@AlN-NT) is short, i.e., 24.9 s. The results show that Ag@AlN-NT can selectively detect TP among other gases, such as N2, O2, CO2, CO, and H2O.
In this study we examine variations in the structure of perovskite compounds of LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 synthesized using the solid state reaction method. The samples’ compositions were assessed using X-ray fluorescence (XRF) analysis. The La: Ba: Ca: Cu ratios for samples LaBa2Cu2O9, LaBa2CaCu3O12 and LaBa2Ca2Cu5O15 were found by XRF analysis to be around 1:2:0:2, 1:2:1:3, and 1:2:2:5, respectively. The samples’ well-known structures were then analyzed using X-ray diffraction. The three samples largely consist of phases 1202, 1213, and 1225, with a trace quantity of an unknown secondary phase, based on the intensities and locations of the diffraction peaks. According to the measured parameters a, b, and c, every sa
... Show MoreThis study deals with the subject of violence, but from another perspective, it has not been emphasized in contemporary studies of violence in Arabic and raqi universities, which is the structural or institutional aspect of violence. Traditional studies have focused their analysis of violence on the direct side the violence, The other side of the violence is the hidden violence, which is characterized by a lack of clarity of the underlying factors and its effects are not arises, which makes it the most serious violence, which requires a deep research into the social, political, economic, cultural and psychological structure of society (individuals and institutions). This study was based on the theory of the Norwegian scientist (J
... Show MoreChalcopyrite thin films ternary Silver Indium Diselenide AgInSe2 (AIS) pure and Aluminum Al doped with ratio 0.03 was prepared using thermal evaporation with a vacuum of 7*10-6 torr on glass with (400) nm thickness for study the structural and optical properties. X-ray diffraction was used to show the inflance of Al ratio dopant on structural properties. X-ray diffraction show that thin films AIS pure, Al doped at RT and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112). raise the crystallinity degree. AFM used to study the effect of Al on surfaces roughness and Grain Size Optical properties such as the optical band gap, absorption coefficient, Extinction coefficient, refractive ind
... Show MoreDry gas is considered one of the most environmentally friendly sources of energy. As a result, developing an efficient strategy for storing this gas has become essential. In this work, MOF-199 was synthesized and characterized in order to investigate the MOF-199 in dry gas adsorption using a built-in volumetric system (methane, ethane, and propane from Basrah gas company). The MOF-199 (metal organic framework) was synthesized using the solvothermal method at 373K for 24h, and then it was characterized. The dry gas adsorption on MOF-199 was studied under various conditions (adsorbent dosage, contact time, temperature, and pressure). The isothermal adsorption of the dry gas had been studied on MOF-199 using two types of mo
... Show MoreCarbazone Derivatives (CD) (semicarbazone, semithiocarbasone) are produced by the condensation reaction between a aldehyde (or ketone) with a carbazide derivatives (semicarbazide, semithiocarbazide). CD and their metal complexes existent a wide range of implementation that stretch from their ply in the medicinal and pharmaceutical area because of their major significant pharmacological characteristic such as anti-fungal,anti-bacterial, anti-cancer, anti-human immunodeficiency virus, anti-inflammation, anti-neoplastic,inhibition corrosion, antioxidation, antiradical. This paper reviews the definition, importance and various applications of carbazone derivatives with transitional meta
The study's objective is to produce Nano Graphene Oxide (GO) before using it for batch adsorption to remove heavy metals (Cadmium Cd+2, Nickel Ni+2, and Vanadium V+5) ions from industrial wastewater. The temperature effect (20-50) °C and initial concentration effect (100-800) mg L-1 on the adsorption process were studied. A simulation aqueous solution of the ions was used to identify the adsorption isotherms, and after the experimental data was collected, the sorption process was studied kinetically and thermodynamically. The Langmuir, Freundlich, and Temkin isotherm models were used to fit the data. The results showed that Cd, Ni, and V ions on the GO adsorbing surface matched the Langmuir model with correlation coefficients (R2)
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