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      Synthesis of flower-like Ag-ZnO nanostructure and its application in the photodegradation of methyl orange

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          Abstract

          Nanostructured Ag-ZnO materials were successfully synthesized by first producing a ZnO with flower-like morphology using a simple precipitation method, and then Ag nanoparticles were prepared directly on the surface by a facile photoreduction method. The materials were characterized by scanning and transmission electron microscopy (SEM and TEM), by X-ray diffractometry (XRD) and atomic absorption spectrometry (AAS). They were shown to be composed of metallic Ag particles dispersed on the surface of flower-like ZnO structures. Photocatalytic effect of Ag-ZnO on the photodegradation of methyl orange (MO) under UV irradiation was investigated in aqueous suspension. The effect of pH, Ag content, photodeposition time, concentration of the organic dye and presence of Mg2+, Ca2+, NO3-, Cl- and SO4(2-) on the photocatalytic degradation and decolorization reaction of MO was studied. The photocatalytic method was applied for the degradation of MO in several synthetic wastewater samples with satisfactory results.

          Translated abstract

          Materiais nanoestruturados do tipo Ag-ZnO foram sintetizados primeiro preparando um ZnO com morfologia de flor por um método de precipitação e então depositando partículas de Ag diretamente sobre sua superfície, utilizando um método simples de fotorredução. As estruturas foram caracterizadas por microscopia eletrônica de varredura (SEM) e de transmissão (TEM), difratometria de raios X (XRD) e espectrometria de absorção atômica (AAS). Os resultados mostraram que elas são compostas por nanopartículas de Ag metálica dispersas sobre a superfície de ZnO na forma de flor. O efeito fotocatalítico do Ag-ZnO na fotodegradação de alaranjado de metila (MO) sob radiação UV foi investigado em suspensão aquosa. Fatores que influenciam na reação de degradação e descolorização fotocatalítica do MO como pH, teor de Ag, tempo de fotodegradação, concentração do corante orgânico e presença de interferentes tais como Mg2+, Ca2+, NO3-, Cl- e SO4(2-) foram estudados. Resultados satisfatórios foram obtidos quando o método fotocatalítico proposto foi aplicado na degradação de MO em várias amostras de água residuais sintéticas.

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          Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics

          , , (2015)
          Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact both solvation and diffusivity of Li ions. We use first principles molecular dynamics to examine the solvation and diffusion of Li ions in the bulk organic solvents ethylene carbonate (EC), ethyl methyl carbonate (EMC), and a mixture of EC/EMC. We find that Li ions are solvated by either carbonyl or ether oxygen atoms of the solvents and sometimes by the PF\(_6^-\) anion. Li\(^+\) prefers a tetrahedrally-coordinated first solvation shell regardless of which species are involved, with the specific preferred solvation structure dependent on the organic solvent. In addition, we calculate Li diffusion coefficients in each electrolyte, finding slightly larger diffusivities in the linear carbonate EMC compared to the cyclic carbonate EC. The magnitude of the diffusion coefficient correlates with the strength of Li\(^+\) solvation. Corresponding analysis for the PF\(_6^-\) anion shows greater diffusivity associated with a weakly-bound, poorly defined first solvation shell. These results may be used to aid in the design of new electrolytes to improve Li-ion battery performance.
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            Visualising highly localised luminescence in GaN/AlN heterostructures in nanowires

            , , (2015)
            The optical properties of a stack of GaN/AlN quantum discs (QDiscs) in a GaN nanowire have been studied by spatially resolved cathodoluminescence (CL) at the nanoscale (nanoCL) using a Scanning Transmission Electron Microscope (STEM) operating in spectrum imaging mode. For the electron beam excitation in the QDisc region, the luminescence signal is highly localized with spatial extension as low as 5 nm due to the high band gap difference between GaN and AlN. This allows for the discrimination between the emission of neighbouring QDiscs and for evidencing the presence of lateral inclusions, about 3 nm thick and 20 nm long rods (quantum rods, QRods), grown unintentionally on the nanowire sidewalls. These structures, also observed by STEM dark-field imaging, are proven to be optically active in nanoCL, emitting at similar, but usually shorter, wavelengths with respect to most QDiscs.
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              Enzyme promiscuity in enolase superfamily. Theoretical study of o-succinylbenzoate synthase using QM/MM methods.

              The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. This enzyme catalyzes not only the dehydration of 2-succinyl-6R-hydroxy-2,4-cyclohexadiene-1R-carboxylate but also catalyzes racemization of different acylamino acids, with N-succinyl-R-phenylglycine being the best substrate. We investigated the molecular mechanisms for both reactions exploring the potential energy surface. Then, molecular dynamics simulations were performed to obtain the free energy profiles and the averaged interaction energies of enzymatic residues with the reacting system. Our results confirm the plausibility of the reaction mechanisms proposed in the literature, with a good agreement between theoretical and experimentally derived activation free energies. Our simulations unravel the role played by the different residues in each of the two possible reactions. The presence of flexible loops in the active site and the selection of structural modifications in the substrate seem to be key elements to promote the promiscuity of this enzyme.
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                Author and article information

                Contributors
                Role: ND
                Role: ND
                Journal
                jbchs
                Journal of the Brazilian Chemical Society
                J. Braz. Chem. Soc.
                Sociedade Brasileira de Química (São Paulo )
                1678-4790
                August 2013
                : 24
                : 8
                : 1329-1338
                Affiliations
                [1 ] Islamic Republic of Iran Iran
                Article
                S0103-50532013000800014
                10.5935/0103-5053.20130168
                4426be3c-c18e-426c-99f5-326c8d4a8add

                http://creativecommons.org/licenses/by/4.0/

                History
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                SciELO Brazil

                Self URI (journal page): http://www.scielo.br/scielo.php?script=sci_serial&pid=0103-5053&lng=en
                Categories
                CHEMISTRY, MULTIDISCIPLINARY

                General chemistry
                Ag-ZnO,photoreduction,photocatalytic,photodegradation,methyl orange
                General chemistry
                Ag-ZnO, photoreduction, photocatalytic, photodegradation, methyl orange

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