Publications

In this work, we apply a combination of theoretical techniques to characterize a two-dimensional material with formula B2N2O2, featuring a zigzag array of nitrogen atoms. We predict its energetic, thermal, and dynamic stability and determine its electronic properties, including band structure and mobility evaluation for a phonon-mediated mechanism. We show that the compound is a wideband-gap semiconductor, with parabolic band edges and with large electron and hole mobilities within the deformation potential approach. We ascribe this result to the existence of electronic channels defined by the zigzag array of nitrogen bonds, which define the edges of both conduction and valence bands. We also propose a mechanism to synthesize the compound based on oxygen functionalization and application of pressure. Finally, we show that the results can be generalized to represent a family of 2D compounds.

The conversion of CO2 into valuable chemical feedstock through photocatalysis is considered an effective strategy to mitigate global warming and energy supply problems. Among the challenges for CO2 photoreduction are the design and synthesis of active photocatalysts with high affinity for the CO2 molecule and suitable reduction potentials of valence and conduction bands to promote the reduction of the CO2 molecule. Molecular sieves (MCM-41) with semiconductors, such as copper oxide, are alternatives to the traditional semiconductors (TiO2 and ZnO) with high CO2 adsorption capacity, high specific surface area, and good stability, making them perfect candidates for photocatalysis. Therefore, in this work, mesoporous composite materials based on MCM-41 and CuO were synthesized via the impregnation method. The synthesized materials were chemically, structurally, and morphologically characterized by XRD, SEM, FTIR, XPS, DRS, N2 adsorption and desorption, and atomic absorption spectroscopy techniques, and the photocatalytic activity in the reduction of CO2 was evaluated under visible radiation. We show that MCM-41 and the composite MCM-41/CuO have significant potential for use in the CO2 photoreduction process, where the composition and different active sites in the photocatalysts play an important role in the activity and selectivity of the products formed. The results showed that the MCM-41 and the composite with 1% (w/w%) CuO presented high selectivity and production of methanol, with 585.88 and 267.05 μmol.gcatalyst-1, respectively. Thus, the findings demonstrated the versatility of the MCM-41 to form composites with semiconductors, as well as the need to comprehend the main aspects that influence CO2 photoreduction activities and the selectivity of the composites, including their surface, structural, and electrical features.

The CO2 reduction by solar means has been discussed as an alternative to emission abatement, a fundamental topic for sustainable, carbon-free production in the future. However, the choice of efficient systems, starting with the catalysts, is still a critical issue, especially due to the poor activity of available options. Polyoxometalates have been extensively studied as promising photocatalysts due to their semiconducting properties. Nevertheless, the synthetic conditions of polyoxoniobate are stringent due to the low reaction activity of Nb species, the lack of soluble precursors, and the narrow pH range. Unlike the literature, in the present study, we report a simple polyoxoniobate synthesis method. This synthesis method has some remarkable features, such as low processing time and temperature and good activity and selectivity in the CO2 photoreduction process. The results revealed an outstanding efficiency for the CO2 reduction reaction with a high selectivity of CO2 to CO conversion (92.5%). Furthermore, C2 compounds (e.g., acetate) were produced in the liquid phase of the reaction system. Our findings are significant for indicating the potential of polyoxoniobate for CO2 photoreduction, which opens a way to control competitive reactions with synthesis, leading to higher selectivity.

Natural Language Processing (NLP) makes use of Artificial Intelligence algorithms to extract meaningful information from unstructured texts, i.e., content that lacks metadata and cannot easily be indexed or mapped onto standard database fields. It has several applications, from sentiment analysis and text summary to automatic language translation. In this work, we use NLP to figure out similar structural linguistic patterns among several different languages. We apply the word2vec algorithm that creates a vector representation for the words in a multidimensional space that maintains the meaning relationship between the words. From a large corpus we built this vectorial representation in a 100-dimensional space for English, Portuguese, German, Spanish, Russian, French, Chinese, Japanese, Korean, Italian, Arabic, Hebrew, Basque, Dutch, Swedish, Finnish, and Estonian. Then, we calculated the fractal dimensions of the structure that represents each language. The structures are multi-fractals with two different dimensions that we use, in addition to the token-dictionary size rate of the languages, to represent the languages in a three-dimensional space. Finally, analyzing the distance among languages in this space, we conclude that the closeness there is tendentially related to the distance in the Phylogenetic tree that depicts the lines of evolutionary descent of the languages from a common ancestor.

Osteosarcoma is the most common type of bone cancer. Despite therapeutic progress, survival rates for metastatic cases or that do not respond well to chemotherapy remain in the 30% range. In this sense, the use of nanotechnology to develop targeted and more effective therapies is a promising tool in the fight against cancer. Nanostructured hydroxyapatite, due to its biocompatibility and the wide possibility of functionalization, is an interesting material to design nanoplatforms for targeted drug delivery. These platforms have the potential to enable the use of natural substances in the fight against cancer, such as curcumin. Curcumin is a polyphenol with promising properties in treating various types of cancer, including osteosarcoma. In this work, hydroxyapatite (n-HA) nanorods synthesized by the hydrothermal method were investigated as a carrier for curcumin. For this, first-principle calculations based on the Density Functional Theory (DFT) were performed, in which the modification of curcumin (CM) with the coupling agent (3-aminopropyl) triethoxysilane (APTES) was theoretically evaluated. Curcumin was incorporated in n-HA and the drug loading stability was evaluated by leaching test. Samples were characterized by a multi-techniques approach, including Fourier transform infrared spectroscopy (FTIR), UV–visible spectroscopy (UV–Vis), X-ray diffraction (XRD), X-ray fluorescence spectrometry (FRX), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), zeta potential analysis (ζ), X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM). The results show that n-HAs with a 90 nm average size were obtained and successful incorporation of curcumin in the nanostructure was achieved. Cell viability and the number of osteosarcoma cells were decreased by CMAP-HA treatment. Furthermore, the stability test suggests that hydroxyapatite nanoparticles present great potential for the transportation of curcumin in the bloodstream, crediting this system for biological performance evaluations aiming at the treatment of osteosarcomas. Keywords: nanostructures, curcumin, hydroxyapatite, osteosarcoma.

Moiré superlattices of two-dimensional heterostructures arose as a new platform to investigate emergent behaviour in quantum solids with unprecedented tunability. To glean insights into the physics of these systems, it is paramount to discover new probes of the moiré potential and moiré minibands, as well as their dependence on external tuning parameters. Hydrostatic pressure is a powerful control parameter, since it allows to continuously and reversibly enhance the moiré potential. Here we use high pressure to tune the minibands in a rotationally aligned MoS2/WSe2 moiré heterostructure, and show that their evolution can be probed via moiré phonons. The latter are Raman-inactive phonons from the individual layers that are activated by the moiré potential. Moiré phonons manifest themselves as satellite Raman peaks arising exclusively from the heterostructure region, increasing in intensity and frequency under applied pressure. Further theoretical analysis reveals that their scattering rate is directly connected to the moiré potential strength. By comparing the experimental and calculated pressure-induced enhancement, we obtain numerical estimates for the moiré potential amplitude and its pressure dependence. The present work establishes moiré phonons as a sensitive probe of the moiré potential as well as the electronic structures of moiré systems.