Óxido de zinco dopado com gálio preparado pelo método Pechini

Óxido de zinco dopado com gálio (ZnO:Ga) foi preparado pelo método Pechini a partir de citrato de zinco e hidróxido de gálio. Utilizsando este método, foi possível obter ZnO:Ga cristalino pela calcinação do precursor polimérico em ar a 900ºC por 4 horas. A resina homogênea contendo 2% de dopante só pôde ser obtida com a adição de ácido etilenodiaminotetracético (edta). A adição do edta, também, ocasionou a diminuição de tamanho de partícula do óxido.

Efeitos da aplicação de retardador (CCC) e acelerador (GA) de crescimento na morfologia e produtividade do feijoeiro (Phaseolus vulgaris L. cv. Carioca)

Verificou-se os efeitos de CCC e GA quando aplicados sob a forma de pulverização das plântulas, na morfologia, florescimento e produtividade do feijoeiro cultivar Carioca, em condições de casa de vegetação. Estudou-se as concentrações de 500, 2000 e 4000 ppm de CCC juntamente com 50 pprn de GA; sendo que CCC 500 + GA 50 ppm promoveu aceleração no crescimento da haste principal e CCC 4000 + GA 50 ppm retardou esse crescimento em relação ao controle. Aplicação de CCC 500 + GA 50 ppm aumentou o número de folhas do feijoeiro. Num período de 2 semanas após o tratamento com CCC 500 + GA 50 ppm ocorreu aumento no comprimento dos meritalos, sendo que 30 dias após a aplicação de CCC 4000 + GA 50 ppm verificou-se diminuição no comprimento dos mesmos. Observou-se aumento no comprimento do limbo foliar 5 dias após os tratamentos com CCC 500 + GA 50 ppm ou CCC 2000 + GA 50 ppm. Ocorreu aumento no número médio de flores com aplicação de CCC 500 + GA 50 ppm. Não ocorreram diferenças significativas entre a produtividade das plantas tratadas com relação ao controle.

Efeitos de materiais orgânicos e da umidade do solo na patogenicidade de Rhizoctonia solani Kühn GA-4 HGI ao feijoeiro

Foram avaliados, em casa de vegetação, os efeitos das seguintes variáveis sobre a patogenicidade de Rhizoctonia solani GA-4 HGI a plantas de feijão (Phaseolus vulgaris L.), em solo artificialmente infestado: presença de materiais orgânicos com diferentes relações C:N (torta de mamona e bagaço de cana); níveis de decomposição da matéria orgânica, e condições de umidade do solo incorporado. A umidade do solo até o momento da semeadura foi mantida sob duas condições: 20% ou acima de 80% da capacidade de campo. Foram realizadas semeaduras aos 0, 7, 14, 21, 28 e 35 dias após inoculação e incorporação. As avaliações foram realizadas 14 dias após cada semeadura. O material com baixa relação C:N propiciou o aumento da incidência de R. solani no feijoeiro, enquanto o material com alta relação C:N não interferiu na incidência do patógeno. A incidência de R. solani no feijoeiro, em solo incorporado, foi independente da condição de umidade.

Análise teórica da interação de CO, CO2 e NH3 com ZnO

This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS).

Cinética de redução do catalisador CuO/ZnO/Al2O3

The reduction kinetics of a CuO/ZnO/Al2O3 catalyst by hydrogen was investigated isothermally and by temperature programmed reduction (TPR). Two reducible Cu2+ species were detected; the first one was identified as CuO bulk and the other as Cu2+ strongly interacting with alumina, possibly in the form of copper aluminate. The activation energies for the reduction of these two species were 60 and 90 kJ mol-1, respectively, and the reaction order with respect to hydrogen was one. The isothermal reduction data showed that the isotropic growth model is the most appropriate to describe the reaction rate data for both Cu2+ species.

Nanocompósitos semicondutores ZnO/TiO2: testes fotocatalíticos

Titanium dioxide is an efficient photocatalist, being possible to improve its efficiency with better charge separation which occurs when it is coupled with other semiconductors. Nanometric particles of ZnO were used to impregnate TiO2 P25 in order to optimize its photocatalytic properties. ZnO/TiO2 composites were obtained at different proportions and were characterized by X-ray diffraction (XRD), micro-Raman and diffuse reflectance spectroscopies, measurement of surface area (BET) and scanning electron microscopy (SEM). Raman spectroscopy data revealed a change on the TiO2 surface due the presence of ZnO which was observed by an enlargement of TiO2 peaks and a change on the relation rate between anatase and rutile phases of the composites. The photodegradation of azo-dye Drimaren red revealed better efficiency for ZnO/TiO2 3% nanocomposite and for ZnO pure.

Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology.

Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils

Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q²) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.

Fotoeletrodegradação do corante AO7 utilizando filmes de nanocompósitos de ZnO-TiO2

The Zn-TiO2nanocomposite films were prepared by electrodeposition, using an acidic zinc sulphate solution with TiO2 nanoparticles in suspension. The as-deposited samples have been heated in air at 450 ºC for 6 h. The XRD and SEM analyses pointed out to the metal matrix conversion from Zn to ZnO and a rich morphology of needles-shaped grains. These materials were used on the photoelectrochemical degradation of AO7, which was efficiently degraded, with 40% of color removal, after 2 h period at 1.0 V, under white light irradiation. The apparent first order rate constant of the photoelectrodegradation reaction was 4.12 x 10-3 min-1.

Síntese, caracterização e estudo das propriedades de um novo complexo mononuclear contendo quercetina e íon Ga(III)

Flavonoids are one of the most important compound groups applied as medicine given their antioxidant properties, but several intrinsic properties can be improved through structural modifications to their molecules. Here, the synthesis and characterization of a new gallium (III) complex with quercetin is described. Electrochemical properties, as well as antioxidant and cytotoxic activities, were investigated and compared to the free flavonoid molecule. The mononuclear complex obtained, [Ga(C15H9O7)3].2H2O.2CH3OH.CH3CH2OH, seems more active as a DPPH radical scavenger given its lower oxidation potential compared to quercetin. The new complex cytotoxic responses have shown to be more effective than those of the free flavonoid and of lapachol used as a control.

INFLUÊNCIA DO TRATAMENTO TÉRMICO NO NANOCOMPÓSITO FOTOCATALISADOR ZnO/TiO2

ZnO/TiO2 nanocomposites were prepared by impregnating zinc acetate dihydrate on the surface of titanium dioxide P25, followed by thermal treatment at 350, 600, 750, and 900 °C, in order to investigate the TiO2 phase and titanate formation and the role of the latter in the photocatalytic activity of the nanocomposite. In the nanocomposites, the anatase-to-rutile transition is favored due to the presence of Zn2+, and the conversion is nearly complete at 750 °C. The presence of zinc metatitanate in the sample heated at 600 °C had no significant effect on the nanocomposite photocatalytic activity.

Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY

ZnO is a semiconductor material largely employed in the development of several electronic and optical devices due to its unique electronic, optical, piezo-, ferroelectric and structural properties. This study evaluates the properties of Ba-doped wurtzite-ZnO using quantum mechanical simulations based on the Density Functional Theory (DFT) allied to hybrid functional B3LYP. The Ba-doping caused increase in lattice parameters and slight distortions at the unit cell angle in a wurtzite structure. In addition, the doping process presented decrease in the band-gap (Eg) at low percentages suggesting band-gap engineering. For low doping amounts, the wavelength characteristic was observed in the visible range; whereas, for middle and high doping amounts, the wavelength belongs to the Ultraviolet range. The Ba atoms also influence the ferroelectric property, which is improved linearly with the doping amount, except for doping at 100% or wurtzite-BaO. The ferroelectric results indicate the ZnO:Ba is an strong option to replace perovskite materials in ferroelectric and flash-type memory devices.

OBTAINING ZnO IMMOBILIZED OVER DIFFERENT SUBSTRATES BY HYDROTHERMAL TREATMENT FOR PHOTOCATALYSIS APPLICATION

The aim of this work is to systematically explore the effect of the synthesis conditions of ZnO structures, immobilized on different substrates by hydrothermal treatment, in its photocatalytic activity. A circumscribed central composite design of experiments was used to analyze the effects of reagents stoichiometry, reaction time and temperature, covering a wide range of these variables. The substrates used were etched glass, copper and zinc foils. The photocatalytic activity of the as-obtained ZnO samples was evaluated through photocatalytic degradation of rhodamine B (RhB) in aqueous solution under UV irradiation. Zinc foils presented the best immobilized film quality and the maximum dye removal was 80% in one hour of UV exposure.

Estudo da corrosão de cadinhos de SnO2-ZnO, na fusão de vidros contendo metais pesados

Neste trabalho foi estudada resistência de cadinhos de SnO2 dopados com 1%mol de ZnO frente a corrosão na fusão de vidro contendo metais pesados. Os cadinhos foram obtidos através do processo de colagem de barbotina, e a sinterização foi realizada até a temperatura de 1400ºC por 4 horas. Os vidros foram fundidos uma única vez por 1 hora, sendo que o vidro de composição 50B2O3-50PbO à 700 ºC, o de composição 60B2O3-40BaO à 1150 ºC e o de composição 66,67B2O3-33,33PbO à 700 ºC, sendo resfriados no interior dos cadinhos. Estes cadinhos foram então preparados e analisados por MEV-EDS.

Synthesis, structural and morphological characterization of CeO2-ZnO nanosized powder systems from Pechini's method

This work reports on the investigation of nanosized CeO2-ZnO systems prepared by Pechini's method. The structural and morphological characterization of CeO2-ZnO systems as well as the characterization of CeO2 and ZnO separately, showed that the employed method result in powders with spheroidal particles whose size are in the range 30 - 200 nm, which is appropriate to provide homogeneous suspensions. The ZnO present in the prepared mixed oxides seems to increase particle size distribution and to influence the arrangement of the particles after powder dispersion.