DEQUI - Departamento de Química
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Item Electrocatalytic performance of different cobalt molybdate structures for water oxidation in alkaline media.(2018) Rodriguez, Mariandry del Valle Rodriguez; Stolzemburg, Matheus Cata Preta; Bruziquesi, Carlos Giovani Oliveira; Silva, Adilson Cândido da; Abreu, Cíntia Grossi de; Siqueira, Kisla Prislen Félix; Oliveira, Luiz Carlos Alves de; Pires, Maíra dos Santos; Lacerda, Lívia Clara Tavares; Ramalho, Teodorico de Castro; Dias, Anderson; Pereira, Márcio CésarCobalt molybdates with different crystalline structures, i.e., α, β, and hydrated (H)-CoMoO4, were synthesized, and their electrocatalytic activities were thoroughly examined for catalyzing the oxygen evolution reaction (OER) in alkaline media. The material characteristics were associated with the electrocatalytic properties by evaluating the CoMoO4 crystal structures (XRD and Raman), morphologies (TEM), and electrochemical features (electrochemically active surface area, roughness factor, electrochemical impedance, Tafel analysis, and controlled-current electrolysis). These combined findings revealed that the electrocatalytic performance is greatly influenced by the crystalline structures of CoMoO4, following the order α-CoMoO4 > H-CoMoO4 > β-CoMoO4. The H-CoMoO4 catalysts crystallized in the triclinic space group, P[1 with combining macron] (#2), with Z = 4. On the other hand, the α- and β-CoMoO4 catalysts exhibited a monoclinic structure, C2/m (#12), with Z = 8. In the OER experiments, α-CoMoO4 showed an overpotential of 0.43 ± 0.05 V compared to the 0.51 ± 0.05 V and 0.56 ± 0.04 V exhibited by the H-CoMoO4 and β-CoMoO4 catalysts, respectively, to achieve 10 mA cm−2. All CoMoO4 structures displayed stability for at least 6 h at a controlled current density of 10 mA cm−2. Finally, computational simulations indicate that the coexistence of Co and Mo ions in edge-shared octahedral sites of α-CoMoO4 may favor the interaction between the O atom of the water molecule and the metal adsorption sites due to its surface being electronically less dense than β- and H-CoMoO4 surfaces, thus resulting in its higher performance for OER.Item Method development for simultaneous determination of polar and nonpolar pesticides in surface water by low-temperature partitioning extraction (LTPE) followed by HPLC-ESI-MS/MS.(2019) Barros, André Luis Corrêa de; Abreu, Cíntia Grossi de; Cunha, Camila Cristina Rodrigues Ferreira da; Rodrigues, Daniel Aparecido da Silva; Afonso, Robson José de Cássia Franco; Silva, Gilmare Antônia daDuring this research, chemometric approaches were applied for optimization of the low-temperature partitioning extraction (LTPE) for the simultaneous analysis of the pesticides: acephate, difenoconazole, fenamidone, fluazifop, fluazinam, methamidophos, and thiamethoxam from surface water samples and determination by high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry. It was used the 23 full factorial and the Doehlert experimental designs. The extraction technique was optimized by evaluating the effects of the three variables: sample pH, ionic strength (addition of Na2HPO4), and organic solvent volume. Considering the interest to find an optimal condition for all analytes simultaneously, the best extraction parameters found were as follows: pH = 5.33, concentration of Na2HPO4 = 0.0088 mol L−1 and organic phase volume = 4.5 mL. The optimized methodology showed LOD and LOQ levels from 0.33 to 8.13 ng L−1 and from 1.09 to 26.84 ng L−1, respectively. The recovery values ranged from 38.37 and 99.83% and the RSD values varied from 2.33 to 18.92%. The method was applied to surface water analysis sampled in areas with intensive agricultural practices in Ouro Branco City, Minas Gerais, Brazil. The difenoconazole was detected in concentrations between 12.53 and 94.76 ng L−1.Item Optical phonon modes and infrared dielectric properties of monoclinic CoWO 4 microcrystals.(2016) Moreira, Roberto Luiz; Almeida, Rafael Mendonça; Siqueira, Kisla Prislen Félix; Abreu, Cíntia Grossi de; Dias, AndersonThe phonon characteristics of CoWO4 microcrystals with monoclinic Wolframite structure were investigated by far-infrared (IR) and Raman spectroscopies. Near-normal spectra were taken for IR light polarization along the principal b-axis (Au modes) and along several angles within the ac-plane (Bu modes). The IR spectra were analyzed with a generalized Drude– Lorentz model, and all predicted polar phonon modes were fully determined, including their symmetries, the dielectric Lorentz parameters and the non-orthogonal phonon polarizations for the Bu modes. Anomalous dispersion and negative values for the real and imaginary parts of the off-diagonal components of the dielectric tensor functions were identified and discussed under the light of the varying phonon polarization directions (spread out in the ac-plane). The obtained static and background dielectric tensors gave an average permittivity of 16.1 (at microwave region), refractive indices along the principal dielectric axes of 2.22, 2.33 and 2.44 (at 1 μm), the optical axes, and an estimated value for the biaxial angle of the crystal. Polarized Raman spectra on appropriate scattering configurations revealed the 18 non-polar gerade phonons of CoWO4 crystals, with their correct symmetries attributed.