Filtry
wszystkich: 56
Wyniki wyszukiwania dla: ORBITAL METHODS
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New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5
PublikacjaIn this work, we present our discovery and characterization of a new kagome prototype structure, KV3Sb5. We also present the discovery of the isostructural compounds RbV3Sb5 and CsV3Sb5. All materials exhibit a structurally perfect two-dimensional kagome net of vanadium. Density-functional theory calculations indicate that the materials are metallic, with the Fermi level in close proximity to several Dirac points. Powder and single-crystal...
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Synthesis, characterization and application of cross-linked functional terpolymer through epoxy group as sorbent for extraction of cadmium from waters and foods: Multivariate optimization
PublikacjaThe purpose of this study was to develop a selective sorbent for cadmium ions (Cd(II)) enrichment in orbital shaker assisted solid phase microextraction (OS-SPME) from different aqueous and food samples. A maleic anhydride-styrene-glycidyl methacrylate (MA-St-GMA) terpolymer was synthesized and characterized in detail. Experimental variables of sample preparation step were optimized using a central composite design (CCD). The final...
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Photocatalytic degradation and pollutant-oriented structure-activity analysis of carbamazepine, ibuprofen and acetaminophen over faceted TiO2
PublikacjaPhotocatalytic degradation of carbamazepine, ibuprofen, acetaminophen and phenol was studied in the presence of anatase photocatalyst, exposing three different crystal facets in the majority of {0 0 1}, {1 0 0} or {1 0 1}. It was found that octahedral anatase particles exposing {1 0 1} facets allow to achieve the best degradation and mineralization of all persistent organic pollutants. This confirms that the previous findings,...
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Green energy extraction for sustainable development: A novel MPPT technique for hybrid PV-TEG system
PublikacjaThe Photovoltaic (PV) module converts only a small portion of irradiance into electrical energy. Most of the solar energy is wasted as heat, resulting in a rise in PV cell temperature and a decrease in solar cell efficiency. One way to harvest this freely available solar thermal energy and improve PV cell efficiency is by integrating PV systems with thermoelectric generators (TEG). This cogeneration approach of the hybrid PV-TEG...
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Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2
PublikacjaPolar magnetic materials exhibiting appreciable asymmetric exchange interactions can potentially host new topological states of matter such as vortex-like spin textures; however, realizations have been mostly limited to half-integer spins due to rare numbers of integer spin systems with broken spatial inversion lattice symmetries. Here, we studied the structure and magnetic properties of the S = 1 integer spin polar magnet β-Ni(IO3)2...
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Proton affinity and proton transfer energy for selected organic molecules
PublikacjaThe Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.