RESUMEN
Jarosite-type compounds precipitated in the zinc industry for iron control can also incorporate arsenic and can be used for wastewater treatment for As elimination. According with the last, this work is related to arsenic incorporation at room temperature in decomposed potassium jarosite. The work began with the synthesis of the compound at 75 °C for 9 h using Fe2(SO4)3 and K2SO4 at a pH of 1.1. Once jarosite was obtained, solids were subjected to an alkaline decomposition using NaOH at pH 10 for 30 min, and then As was added to the solution as HAsNaO4 and the pH modified by adding HNO3 until it reached a value of 1.1. The initial, intermediate, and final products were wholly characterized by scanning electron microscopy (SEM) in conjunction with energy dispersive spectrometry (EDS), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy (RS), and X-ray photoelectron spectrometry (XPS). The obtained results show that As(V) can be adsorbed by ionic exchange in the amorphous FeOH structure of decomposed jarosite and when pH decreased to 1.1, the compound recrystallized, incorporating up to 6% As on average, which is indicative that this process can be used to reduce As in contaminated waters.
Asunto(s)
Arsénico , Contaminantes Químicos del Agua , Potasio , Contaminantes Químicos del Agua/análisis , Compuestos Férricos/química , Adsorción , Arsénico/análisis , Agua , Espectroscopía Infrarroja por Transformada de FourierRESUMEN
In this work we have studied infinite size silicon-germanium alloy nanotubes of several types, armchair, zigzag and chiral, by theoretical analysis based on density functional theory as implemented in the SIESTA code, which utilizes a linear combination of atomic orbitals and a generalized gradient approximation proposed by Perdew, Burke and Ernzerhof (GGA-PBE) for the exchange and correlation energy. The structures were relaxed until the atomic forces were less than 0.0001 eV Å-1. The electronic band structure, density of states and cohesive energy were then computed; the optical calculation was run in between 0 and 6 eV, with a broadening of 0.05 eV. The obtained results exhibit the deformation of the structure on the surface, which seems to be related to its stability. The armchair and zigzag tubes are direct band gap semiconductor materials, while chiral nanotubes shift from indirect to direct bandgap semiconductors, depending on their diameter size. Likewise, the bandgap depends on the diameter of the SiGe nanotubes (SiGeNTs). We have associated the absorption curves and the density of states through Van Hove singularities. In summary, our results on the structural and electronic properties of SiGeNTs elucidate their possible applications in thermoelectrics, photovoltaics and nanoelectronics, while the possibility of associating the absorption curves with the density of states provides a method of characterization.
RESUMEN
The structure and optical properties of a set of R-1,1'-binaphthyl-2,2'-dithiol (R-BINAS) monosubstituted A-Au38(SCH3)24 clusters are studied by means of time dependent density functional theory (TD-DFT). While it was proposed earlier that BINAS selectively binds to monomer motifs (SR-Au-SR) covering the Au23 core, our calculations suggest a binding mode that bridges two dimer (SR-Au-SR-Au-RS) motifs. The more stable isomers show a negligible distortion induced by BINAS adsorption on the Au38(SCH3)24 cluster which is reflected by similar optical and Circular Dichroism (CD) spectra to those found for the parent cluster. The results furthermore show that BINAS adsorption does not enhance the CD signals of the Au38(SCH3)24 cluster.