This work explores the novelty of achieving high photocatalytic efficiency and remarkable bactericidal activity with Al₂O₃-TiO₂ coatings on perforated 304 stainless steel (SS) substrates, placed transversely along an airlift reactor of 0.980 L for wastewater treatment under visible light irradiation. The Al₂O₃-TiO₂ coatings achieved methylene blue and total organic carbon (TOC) concentration reductions of 97.3 and 96.51%, respectively, in a wastewater sample with heterogeneous photocatalsis. The Al₂O₃-TiO₂ coatings resulted in a 33.30% reduction in total and fecal coliforms and a remarkable 94.23% decrease in Salmonella spp. in the wastewater sample. XRD confirmed the TiO₂ anatase–rutile phases and Al₂O₃ α-γ phases in the coating. The particle size distribution ranges from 100 to 500 nm, and the coating surface was homogeneous without cracks confirmed using SEM and AFM, respectively. The roughness and thickness of the coatings were 85 ± 5 nm and 250 ± 50 nm, respectively.

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H¹²C–¹²CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

The combination of the catalytic properties of Al₂O_3/TiO₂ formed an efficient system to degrade the ubiquitous pollutants TPA and PET. The coating (Al₂O₃)_0.75TiO₂ was characterized by X-ray diffraction. Stainless steel disks with photo-catalyst coating were placed transversely in a 3.0 L vertical glass reactor with ascending airflow for supplying oxygen to the reaction medium and visible light lamps for photo-activation. The analysis of the coating homogeneity, morphology and particle size distribution of the TiO₂ coatings and (Al₂O₃)_0.75TiO₂ system were confirmed by SEM. Optical properties and band-gap energy were calculated by using the Tauc equation. UV–Vis spectrophotometry (UV–Vis) and chemical oxygen demand (COD) were the quantitative techniques to measure the reduction in the initial TPA and PET concentrations.

En el presente estudio, se sintetizaron polvos de fosfato de calcio vía hidrotermal con relaciones molares Ca/P de 1.4, 1.67 y 2.0. La cristalinidad y fase se determinaron mediante análisis de difracción de rayos X, la formación de los fosfatos de calcio se evidenció mediante la espectrofotometría de infrarrojo. La estabilidad térmica medida por análisis termogravimétrico demostró que la muestra con relación molar Ca/P: 1.67 (Hidroxiapatita) es más estable. La morfología de los polvos se observó mediante microscopía electrónica de barrido. Los estudios de citotoxicidad con la línea celular NIH-3T3 de fibroblastos de ratón en concentraciones de 10 mg/ml, indicaron que los polvos obtenidos con diferentes relaciones Ca/P son citocompatibles.