Department of Materials Science, University of Patras, 26504 Rio Patras, Greece, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vass. Constantinou Avenue, 116 35 Athens, Greece, Institut de Biologie Moleculaire et Cellulaire, UPR9021 CNRS, Immunologie et Chimie Therapeutiques, 67084 Strasbourg, France, and Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste, Italy

Chemistry of Carbon Nanotubes

Raman spectroscopy of carbon nanotubes

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Graphitic carbon nitride (g-C3N4), as an intriguing earth-abundant visible light photocatalyst, possesses a unique two-dimensional structure, excellent chemical stability and tunable electronic structure. Pure g-C3N4 suffers from rapid recombination of photo-generated electron–hole pairs resulting in low photocatalytic activity. Because of the unique electronic structure, the g-C3N4 could act as an eminent candidate for coupling with various functional materials to enhance the performance. According to the discrepancies in the photocatalytic mechanism and process, six primary systems of g-C3N4-based nanocomposites can be classified and summarized: namely, the g-C3N4 based metal-free heterojunction, the g-C3N4/single metal oxide (metal sulfide) heterojunction, g-C3N4/composite oxide, the g-C3N4/halide heterojunction, g-C3N4/noble metal heterostructures, and the g-C3N4 based complex system. Apart from the depiction of the fabrication methods, heterojunction structure and multifunctional application of the g-C3N4-based nanocomposites, we emphasize and elaborate on the underlying mechanisms in the photocatalytic activity enhancement of g-C3N4-based nanocomposites. The unique functions of the p–n junction (semiconductor/semiconductor heterostructures), the Schottky junction (metal/semiconductor heterostructures), the surface plasmon resonance (SPR) effect, photosensitization, superconductivity, etc. are utilized in the photocatalytic processes. Furthermore, the enhanced performance of g-C3N4-based nanocomposites has been widely employed in environmental and energetic applications such as photocatalytic degradation of pollutants, photocatalytic hydrogen generation, carbon dioxide reduction, disinfection, and supercapacitors. This critical review ends with a summary and some perspectives on the challenges and new directions in exploring g-C3N4-based advanced nanomaterials.

Graphitic carbon nitride based nanocomposites: a review

This paper summarizes recent research dealing with development of titanium dioxide (TiO2) used for environmental applications. TiO2 plays the most important role owing to its excellent chemical and physical properties. However, the TiO2 band edge lies in the UV region that makes them inactive under visible irradiation. In this regard, considerable efforts have been made to increase the visible light activity of TiO2 via the modification of its electronic and optical properties. Doping TiO2 using either anions or cations is one of the typical approaches that has been largely applied. Coupling TiO2 with a narrow bad gap semiconductor (MxOy/TiO2 or MxSy/TiO2) represents another approach. This work aims to encompass the new progress of TiO2 for an efficient application in water and wastewater treatment under visible light, emphasizes the future trends of TiO2 in the environment, and suggests new research directions, including preparation aspects for the development of this promising material.

Modified TiO2 For Environmental Photocatalytic Applications: A Review

Ferrites of the type MIIFe2O4 (M = Fe and Co) have been prepared by the traditional coprecipitation method. These ferrites were modified by the adsorption of fatty acids derived from soybean and castor oil and were then dispersed in cyclohexane, providing very stable magnetic fluids, readily usable in nonpolar media. The structural properties of the ferrites and modified ferrites as well as the magnetic fluids were characterized by XRD (X-ray powder diffraction), TEM (transmission electron microscopy), DRIFTS (diffusion reflectance infrared Fourier transform spectroscopy), FTNIR (Fourier transform near-infrared), UV−vis, normal Raman spectroscopy, and surface-enhanced Raman scattering (SERS). XRD and TEM analysis have shown that the magnetic nanoparticles (nonmodified and modified) present diameters in the range of 10−15 nm. DRIFTS measurements have shown that the carboxylate groups of soybean and castor oil fatty acids adsorb on the ferrite surface, forming three different structures: a bridging bidentat...

/pdf/structural-investigation-of-mfe2o4-m-fe-co-magnetic-fluids-58matmacg9.pdf

Structural Investigation of MFe2O4 (M = Fe, Co) Magnetic Fluids

Titanium dioxide is broadly used as a catalyst for photochemical reactions. In this work, nanometric particles of CdS (a narrow band gap semiconducting material) were used to impregnate TiO2 in order to optimize its photocatalytic properties. CdS/TiO2 semiconductor composites were obtained in 1, 3, 5 and 20 mol% proportion and characterized by differential thermogravimetric analysis (DTG), X-ray diffraction (XRD), laser-induced fluorescence (LIF) and resonance Raman spectroscopy. The results identified the CdS in hexagonal geometry and the TiO2 in anatase form. Resonance Raman spectroscopy data revealed a lattice softening of the TiO2-anatase phase due to electronic interaction between TiO2 and CdS in the CdS/TiO2 catalyst. The effect of modifying the proportion of CdS in the catalyst electronic properties and efficiency was also studied. The photocatalytic activity of the CdS/TiO2 was investigated using artificial UV light for degradation of the textile azo-dye Drimaren red. The photocatalytic analysis revealed better efficiency for the CdS/TiO2 5% composite as compared with other CdS/TiO2 proportions and with TiO2 alone.

Electronic characterization and photocatalytic properties of CdS/TiO2 semiconductor composite

Silica nanoparticles (SiO2NPs) from renewable sources can be used in very different materials, such as paints, membranes for fuel cells, Li-ion batteries, adsorbents, catalysts, and so on. Brazil is the world's largest producer of sugarcane and generates huge amounts of sugarcane waste ash (SWA), which is a Si-rich source. This study investigates a method to produce highly pure SiO2NPs from SWA. The SiO2NPs were characterized by inductively coupled plasma optical emission spectroscopy, scanning and transmission electron microscopy (TEM), X-ray diffraction analyses, specific surface area and pore distribution, UV and Fourier transform infrared spectroscopy, and thermogravimetric analyses and applied as an adsorbent material in the removal of acid orange 8 (AO8) dye from aqueous solution. The SiO2 content was 88.68 and 99.08 wt % for SWA and SiO2NPs, respectively. TEM images of SWA and SiO2NPs exhibit drastic alterations of the material size ranging from several micrometers to less than 20 nm. The SiO2NPs showed a specific surface area of 131 m2 g-1 and adsorption capacity of around 230 mg g-1 for acid orange 8 dye. Furthermore, the recycling of the SiO2NPs adsorbent after AO8 adsorption was very satisfactory, with reuse for up to five cycles being possible. The results indicate that it was possible to obtain highly pure silica in a nanosize from the waste material and produce an adsorbent with high adsorption capacity and the possibility of reuse.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.8b00092

Paola Corio

Papers

Structural Investigation of MFe2O4 (M = Fe, Co) Magnetic Fluids

Electronic characterization and photocatalytic properties of CdS/TiO2 semiconductor composite

Highly Pure Silica Nanoparticles with High Adsorption Capacity Obtained from Sugarcane Waste Ash.

Characterization of single wall carbon nanotubes filled with silver and with chromium compounds

Sodium dodecylsulfate–benzotriazole synergistic effect as an inhibitor of processes on copper ∣ chloridric acid interfaces