Heteroatom functionalization of graphene is an effective strategy for designing more sustainable lithium-ion battery electrodes, as it can tune both interfacial adhesion and the electronic features of the carbon lattice. In this work, we investigated the interfacial compatibility between three graphene sheets—pristine graphene, graphene doped with one nitrogen atom (Graphene–N), and graphene doped with one sulfur atom (Graphene–S)—and three lignocellulosic binders (carboxymethylcellulose (CMC); coniferyl alcohol (LcnA); and sinapyl alcohol (LsiA)) using density functional theory (DFT). Geometries were optimized using CAM-B3LYP and M06-2X in combination with the LANL2DZ basis set, while ωB97X-D/LANL2DZ was employed for dispersion-consistent single-point refinements. The computed adsorption energies indicate that all binder–surface combinations are thermodynamically favorable within the present finite-model framework (ΔE_int ≈ −22.6 to −31.1 kcal·mol⁻¹), with LSiA consistently showing the strongest stabilization across surfaces. Nitrogen doping produces a modest but systematic strengthening of adsorption relative to pristine graphene for all binders and is accompanied by electronic signatures consistent with localized donor/basic sites while preserving the delocalized π framework. In contrast, sulfur doping yields a more binder-dependent response: it maintains strong stabilization for LSiA but weakens LCnA relative to pristine/N-doped sheets, consistent with an S-induced local distortion/polarizability pattern that can alter optimal π–π registry depending on the adsorption geometry. A combined interpretation of adsorption energies, electronic descriptors (including ΔE_gap as a model-dependent HOMO–LUMO separation), and topological analyses (AIM, ELF, LOL, and MEP) supports that Graphene–N provides the best overall balance between electronic continuity and chemically active interfacial sites, whereas Graphene–S can enhance localized anchoring but introduces more heterogeneous, lone-pair–dominated domains that may partially perturb electronic connectivity.

During the COVID-19 pandemic, polypropylene waste generated in hospitals increased significantly. However, conventional strategies for the final disposal of environmental waste, such as incineration, proved inefficient due to the generation of toxic chemical species. In this research, these PP wastes were mixed with 1.5, 20, 150, 200, and 400 mg of iron oxide (FeO), extruded, and pelletized to obtain samples HW-PP-0, HW-PP-1, HW-PP-2, HW-PP-3, and HW-PP-4, respectively. XRF, TGA, and GC-MS characterized these samples. The samples were subjected to pyrolysis and thermo-oxidative degradation with controlled currents of nitrogen and oxygen. The characterization of the gases resulting from pyrolysis was carried out with a GC-MS, where the results showed that HW-PP-0 (mixed with 1.5 mg of FeO) presented the highest concentrations of alkanes (35.65%) and alkenes (63.7%), and the lowest levels of alkynes (0.3%), alcohols (0.12%), ketones (0.04%), and carboxylic acids (0.2%). The opposite was observed with the hospital waste HW-PP-4 (mixed with 400 mg of FeO), which presented the highest levels of alkynes (2.93%), alcohols (28.1%), ketones (9.8%), and carboxylic acids (8%). The effect of FeO on HW-PP-O during thermo-oxidative degradation generated values of alkanes (11%) and alkenes (30%) lower than those during pyrolysis. The results showed the catalytic power of FeO and its linear relationship with concentration. This research proposes the mechanisms that can explain the formation of different functional groups of various molecular weights which allow us to understand the presence of alkanes, alkenes, alkynes, alcohols, ketones, and carboxylic acids.

In this research, the mud diapirism phenomenon in the Membrillal sector in Cartagena is characterized to analyze its spatiotemporal evolution. The goal is to geomorphologically, geotechnically, and geologically characterize the area to zone regions with the greatest susceptibility to geological hazards and provide an updated diagnosis of the phenomenon. This study is conducted due to the risks that mud diapirism poses to infrastructure and the safety of local communities. Understanding the behavior of these structures is essential for designing effective mitigation measures and optimizing urban planning in areas affected by this phenomenon. The methodology used includes collecting secondary data and implementing geophysical, geotechnical, and laboratory tests. Among the techniques employed are the Standard Penetration Test (SPT), the excavation of test pits, and electrical resistivity tomography, which revealed mud deposits at different depths. Laboratory studies also evaluated the physical and mechanical properties of the soil, such as Atterberg limits, grain size distribution, moisture content, and expansion tests, in addition to physic-chemical analyses. Among the most relevant findings is the presence of four active mud vents and four mud ears, representing an increase compared to the previous study that only recorded three mud vents. The tests revealed mud deposits at 1.30 m and 10 m depths, consistent with the geotechnical results. Laboratory tests revealed highly plastic soils, with Liquid Limits (LL) ranging from 44% to 93% and Plastic Limits (PL) ranging from 14% to 46%. Soil classification showed various low- and high-plasticity clays (CL and CH) and silty clays (MH), presenting challenges for structural stability and foundation design. Additionally, natural moisture content varied between 15.8% and 89%, and specific gravity ranged from 1.72 to 2.75, reflecting significant differences in water retention and soil density. It is concluded that diapirism has increased in the region, with constant monitoring recommended, and the Territorial Planning Plan (POT) has been updated to include regulations that mitigate the risks associated with urban development in affected areas.

Organic phosphoester (OPE) antioxidants are currently required due to their contribution to enhancing the quality of polymers, including polypropylene (PP). In this research, an integral methodology is presented for the efficient extraction of bis(2,4-dicumylphenyl) pentaerythritol diphosphite from industrial wastewater. Upon employing the solid-phase extraction (SPE) technique, the recovered compound is subjected to a comprehensive analysis of the recovered compound using high-performance liquid chromatography (HPLC), mass spectrometry (MS), thermal analysis (TGA), Fourier transforms infrared spectroscopy (FTIR), and differential scanning calorimetry (DSC). Subsequently, purified Bis(2,4-dicumylphenyl) pentaerythritol diphosphite was evaluated as a thermo-oxidative stabilizer after incorporation into PP resins. The relative standard deviation (RSD), Error (Er), linearity (R²), and percentage (%) recovery were less than 2.6, 2.5, more significant than 0.9995, and greater than 96%, respectively, for the inter-day and intra-day tests of the chromatographic method and the SPE. Except for chloroform, which was necessary due to the solubility properties of the investigated analyte, the use of environmentally friendly solvents, such as methanol and acetonitrile, was considered during the development of this research. The OPE extracted from industrial wastewater was characterized by FTIR, UV–Vis, DSC, TGA, and MS, allowing the elucidation of the structure of Bis(2,4-dicumylphenyl) pentaerythritol diphosphite (BDPD). The recovered OPE was mixed with PP resins, allowing it to improve its thermal properties and minimize its thermo-oxidative degradation. Organophosphorus flame retardant (OPE)’ concentration in wastewater is alarming, ranging from 1179.0 to 4709.6 mg L⁻¹. These exceed toxicity thresholds for aquatic organisms, emphasizing global environmental risks. Using a validated solid-phase extraction (SPE) technique with over 94% recovery, the study addresses concerns by removing organic contaminants and supporting circular economy principles. The high economic and environmental significance of recovering BDPD underscores the need for urgent global attention and intervention.

The objective of this study was to use Density Functional Theory (DFT) calculations to examine how boron doping modulates the electronic properties of graphene quantum dots (GQDs) and their interaction with the Hg²⁺ ion. Boron doping decreases the HOMO-LUMO gap and increases the GQD’s electrophilic character, facilitating charge transfer to the metal ion. The adsorption energy results were negative, indicating electronic stabilization of the combined systems, without implying thermodynamic favorability, with the GQD@3B_Hg²⁺ system being the strongest at −349.52 kcal/mol. The analysis of global parameters (chemical descriptors) and the study of non-covalent interactions (NCIs) supported the affinity of Hg²⁺ for doped surfaces, showing that the presence of a single boron atom contributes to clear attractive interactions. In general, configurations doped with 1 or 2 boron atoms exhibit satisfactory performance, demonstrating that boron doping effectively modulates the reactivity and adsorption properties of GQD for efficient Hg²⁺ capture.