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Removal of 3-monochloropropane-1,2-diol esters (3-MCPDEs) from edible oils is essential for better quality food consumption due to its detrimental effects on human health. Herein, we present a simple strategy for the in situ growth of a ternary metal–organic framework (Fe–Mn–MOF/N4) with nanocellulose (NC) extracted from almond shells using sulfuric acid (ASS) as a support for 3-MCPD adsorption in spiked extra virgin olive (EVO) oil. The sugar-based deep eutectic solvent (SDES) was also employed as co-solvent to enhance the active sites of the synthesized MOF, thereby increasing the adsorption capacity of the primary solid adsorbents, such as MOF and NC-ASS. The Fe–Mn–MOF/N4 achieved 85% removal of 3-MCPD under optimal conditions (6 h, 40 °C, 60 mg dose of Fe–Mn-MOF/N4, 1 g of NC-ASS, and 200 µL of SDES) via an indirect method. The adsorption performance, analyzed using Langmuir and Freundlich isotherm models, showed excellent adsorption capacity while maintaining the quality of EVO oil within acceptable limits after treatment. Importantly, Fe–Mn–MOF/N4 could be reused up to five times, with an adsorption efficiency of 48.3% after the final cycle, demonstrating its sustainability. However, further optimization is needed to prevent the gradual decline in adsorption efficiency and to meet the regulatory standards. This method offers a sustainable, effective solution for 3-MCPDE reduction, highlighting the potential of MOF-based materials to enhance food safety by reducing harmful contaminants in edible oils and food products. [ABSTRACT FROM AUTHOR]

The suitability of halide-based double perovskites for implementation in infrared detectors and thermoelectric devices arises from their inherent environmental stability, non-toxic nature, and demonstrable performance. In the present investigation, our focus centers on an exploration of the structural stability and mechanical attributes intrinsic in Na2CuInY6 (Y = Cl, Br, I) within its cubic phase utilizing DFT. The structural and thermodynamic stability is investigated by computation of tolerance factor and enthalpy of formation. Our methodology encompasses comprehensive calculations of elastic constants based on Born stability criteria that help to understand the mechanical behavior and ductile nature of these compositions. Notably, our scrutiny of the electronic band structure reveals the presence of a direct semiconducting bandgap ranging between 1.30 and 0.36 eV. This distinctive feature holds a pivotal role in facilitating optoelectronic applications because of its pronounced role in absorption within the infrared spectrum. Remarkably, our investigation into the dielectric constant allows us to pinpoint the region of maximal light absorption within the visible spectrum. Lastly, using the BoltzTraP package, we computed the thermoelectric properties of the material and noticed an almost constant value of ZT in the wide range of temperatures highlighting the large range of workability of these compositions for thermoelectric device applications. [ABSTRACT FROM AUTHOR]

First-principles calculations are used to study the structural, electrical, and thermoelectric properties of pure and Yb 2 + -doped CsCaCl 3 perovskite. Thermoelectric transport properties as a function of chemical potentials (μ ), temperature (T), and Yb 2 + dopant concentration (x) are computed using semi-classical Boltzmann theory implemented in the BoltzTrap code. The calculated indirect bandgap of pure CsCaCl 3 is 5.35 eV, and it behaves like an insulator. To tailor the electronic and thermoelectric properties of the CsCaCl 3 compound, we considered substitutional doping with the lanthanide Yb 2 + atom for possible desired applications. According to the predicted formation energy, Yb 2 + -doped at the cation site (Ca-site) is structurally more stable than at the anion site. Within the bandgap of pure CsCaCl 3 , the Yb 2 + dopant induces defective states. As a result, transitions from insulator to semiconductor and indirect to direct bandgap occurred. According to the partial density of states, the Yb 2 + atom's f-orbital produced impurity states above the valance band maximum (VBM), resulting in a narrower bandgap. For both values of chemical potential (μ = conduction bad minimum [CBM] and VBM), we characterize the thermoelectric properties. Additionally, various Yb 2 + dopant concentrations were taken into account. At μ = CBM, substitutional Yb 2 + doping at a concentration level of 1.67 % demonstrates an improvement in the thermoelectric properties. The highest ZT value for CsCaCl 3 :Yb 2 + 1.67 % at μ = CBM is 1.4 at 1150 K. According to the ZT value, Yb 2 + -doped CsCaCl 3 cubic perovskite compound can be used in thermoelectric applications. [ABSTRACT FROM AUTHOR]

The surface properties of nanomaterials are an important consideration in most scientific and technological applications. Several methodologies can maneuver these properties while surface modification is the most common technique. Carbon Dots (CDs) are viable competitive materials for their pacific environment, chemical inertness, tunable photoluminescence, low cost, eco-friendliness, biocompatibility, schematic surface functionalization, and sophisticated utilization in nanomaterial's surface modification. The nanoparticle surface attribute is modified for a specific purpose to use in several applications by dint of the tunable properties of CDs. Multifunctional CDs have a great potential to replace traditionally toxic and costly quantum dots through surface modification. This review presents how multifunctional CDs conjugated with other nanoparticles take an active part in medicine and biomedical fields with chemical and physical collaborations. Moreover, the basics of conjugate formation by different chemical and physical interactions of functional molecules are appraised from multiple perspectives. This article also describes different modification mechanisms followed by properties of the modified nano-conjugates. The surface modification affects fluorescence quantum yields, complexation potential, fluorescent coloring, and quenching capabilities. Resultant-modified nanoconjugates are powerful surfaces for drug delivery, biosensing, bioimaging, analysis, and therapeutic methods. Finally, the most fruitful current challenges and further possibilities are discussed in the conclusion section. Highlights: • Classified the modifications of carbon dots (CDs) surface. • Elaborated on the exceptional and recognized features of CDs. • Summarized the implementations of CDs for emerging applications. • Disclosed ongoing research, gaps, challenges, and potential scope of future work. [ABSTRACT FROM AUTHOR]