Lithium–titanium–sulfur cathodes have gained attention because of their unique properties and have been studied for their application in lithium-ion batteries. They offer different advantages such as lower cost, higher safety, and higher energy density with respect to commonly adopted transition metal oxides. Moreover, this family of compounds is free from critical raw materials such as cobalt and nickel. For cathode materials, a crucial aspect is evaluating the evolution and behavior of the structure and properties during the cycling process, which means simulating the system under lithium extraction and insertion. Structural optimization, electronic band structures, density of states, and Raman spectra were simulated, looking for fingerprints and peculiar aspects related to the delithiation and overlithiation process. Lithium transport properties were also investigated through the nudged elastic band methodology. This allowed us to evaluate the diffusion coefficient of lithium, which is a crucial parameter for cathode performance evaluation.

Lithium-titanium-sulfur cathodes have garnered interest due to their distinctive properties and potential applications in lithium-ion batteries. They present various benefits, including lower cost, enhanced safety, and greater energy density compared to the commonly used transition metal oxides. The current trend in lithium-ion batteries is to move to all-solid-state chemistries in order to improve safety and energy density. Several chemistries for solid electrolytes have been studied, tested, and characterized to evaluate the applicability in energy storage system. Among those, sulfur-based Argyrodites have been coupled with cubic rock-salt type Li₂TiS₃ electrodes. In this work, Li₂TiS₃ surfaces were investigated with DFT methods in different conditions, covering the possible configurations that can occur during the cathode usage: pristine, delithiated, and overlithiated. Interfaces were built by coupling selected Li₂TiS₃ surfaces with the most stable Argyrodite surface, as derived from a previous study, allowing us to understand the (electro)chemical compatibility between these two sulfur-based materials.

Amine‐functionalized materials have been extensively investigated for CO ₂ capture, with adsorption mechanisms based primarily on carbamate formation. Among the different strategies, grafting amine moieties onto porous solid supports represents a benchmark approach for developing highly effective adsorbents, even at very low CO ₂ concentrations. In this work, we propose a novel strategy for anchoring amine functionalities onto the surface of a Metal–Organic Framework (MOF), exploiting the unique chemistry/reactivity of the inexpensive and scalable MOF‐303. The pyrazole linkers in MOF‐303 serve as acidic anchoring sites for ethylenediamine molecules (EDAs), protonating one of the two amines to form an ammonium cation, which is then grafted to the pyrazolate moieties through charged‐assisted hydrogen bonds. The resulting MOF‐303#EDA exhibits a remarkable CO ₂ uptake of 0.71 mmol g ^{− 1} at 298 K and 450 ppm CO ₂ . Notably, the high CO ₂ uptake of this material at 0.15 bar (2.5 mmol g ⁻¹ ) and its cyclability demonstrated in breakthrough experiments make it a promising candidate for point source CO ₂ capture industrial applications. The complex nature of amine grafting on MOF‐303 and its interaction with CO ₂ are investigated in depth by combining spectroscopic techniques (FT‐IR and SS‐NMR), synchrotron‐source X‐ray diffraction, and computational modeling.

Selective energy conversion in confined catalytic nanocavities is examined through a coupled reactive‑photonic framework rather than only as a microscale flame‑stability problem. The experimental basis combines visible/NIR spectral measurements from Pt‑coated anodic porous alumina (APA) nanocavities with a smooth zirconia reference, together with structural information on ordered nanocavity platforms. Within the measured window, the Pt‑coated APA spectrum departs more strongly from the corresponding grey‑body fit than the zirconia reference, providing direct experimental indication that confinement alters radiative behaviour at accessible wavelengths. We interpret this divergence through a photonic‑chemical coupling framework in which high‑aspect‑ratio cavities reduce access to free‑space long‑wavelength radiative escape while increasing wall‑coupled relaxation and catalytic‑interface interaction. A converged FDTD benchmark at the dominant CO₂-4.3 µm band (Purcell factor Fp ≈ 1.26) shows moderate total LDOS enhancement while aperture flux is suppressed by more than six orders of magnitude relative to total radiated power. This indicates that the cavity redirects the emitted energy into wall‑coupled channels rather than allowing free‑space axial emission. The result is not a full mid‑IR device demonstration, but a mechanistically grounded, computationally supported case that confined combustion in Pt‑coated APA can operate as an integrated selective emitter and wall‑coupled heat‑redistribution architecture relevant to thermophotovoltaic and hybrid TPV/TEG energy conversion.

Selective energy conversion in confined catalytic nanocavities is examined through a coupled reactive–photonic framework. The practical target is a combustor-integrated selective emitter for thermophotovoltaic (TPV) conversion and cascaded thermoelectric (TEG) recovery, in which Pt-coated anodic porous alumina (APA) functions simultaneously as a catalytic reactor, a cavity-modified electromagnetic environment and a heat-routing structure. Visible/near-infrared spectra (380–780 nm) show that Pt-coated APA exhibits a substantially stronger non-grey red-edge depression than a smooth zirconia reference. This observation establishes a spectral contrast in the measured window but is not used to identify an experimental cutoff wavelength, because a finite, open, lossy and array-coupled pore does not exhibit the abrupt edge predicted for an ideal cylindrical waveguide. For the mid-infrared, analytical scaling shows that the principal H₂O and CO₂ bands at 2.7, 4.3, 6.3 and 15.0 µm all lie deep in the evanescent regime relative to the ideal TE₁₁ cutoff wavelength λc ≈ 0.513 µm for a 300 nm pore. A converged finite-difference time-domain benchmark at the CO₂ 4.3 µm band yields a source-local Purcell factor F_p ≈ 0.38, indicating suppression of the total local density of optical states, while aperture flux is more than six orders of magnitude smaller than the near-field power budget. The specific contribution is therefore not the established fact of below-cutoff attenuation, but the co-design and separate quantification of a catalytic nanocavity as a reactive compartment, photonic environment and energy-branching element. The results provide a bounded mechanistic basis for combustor-integrated TPV and hybrid TPV/TEG architectures.

Amine-functionalized materials have been extensively investigated for CO₂ capture, with adsorption mechanisms based primarily on carbamate formation. Among the different strategies, grafting amine moieties onto porous solid supports represents a benchmark approach for developing highly effective adsorbents, even at very low CO₂ concentrations. In this work, we propose a novel strategy for anchoring amine functionalities onto the surface of a Metal–Organic Framework (MOF), exploiting the unique chemistry/reactivity of the inexpensive and scalable MOF-303. The pyrazole linkers in MOF-303 serve as acidic anchoring sites for ethylenediamine molecules (EDAs), protonating one of the two amines to form an ammonium cation, which are then grafted to the pyrazolate moieties through charged-assisted hydrogen bonds. The resulting MOF-303#EDA exhibits a remarkable CO₂ uptake of 0.71 mmol g⁻¹ at 298 K and 450 ppm CO₂. Notably, the high CO₂ uptake of this material at 0.15 bar (2.5 mmol g-1) and its cyclability demonstrated in breakthrough experiments make it promising candidate for point source CO₂ capture industrial applications. The complex nature of amine grafting on MOF-303 and its interaction with CO₂ were investigated in depth by combining spectroscopic techniques (FT-IR and SS-NMR), synchrotron-source X-ray diffraction, and computational modeling.