Despite advancements in ammonia (NH₃) sensing, existing metal oxide-based sensors often require high operating temperatures, lack biodegradability, and atomic-scale understanding of their adsorption mechanisms. Polylactic acid (PLA) modified with graphene oxide (GO), forming a PLA/GO composite is proposed to interact with nickel oxide (NiO) through two different schemes. Density functional theory (DFT) calculations at the B3LYP/LANL2DZ level were performed for geometry optimization, frequency calculations, and the determination of total dipole moment (TDM), HOMO–LUMO orbitals, energy gap (∆E), molecular electrostatic potential (MESP), density of states (DOS) and projected density of states (PDOS). Adsorption energy for interacting between the composite and the NH₃ was calculated, along with global reactivity descriptors. Results indicated that only the Ni-mediated PLA/GO/NiO interaction with NH₃ converged at this level of theory. A high TDM of 6.952 Debye, indicating polar material, and the change of ∆E from 2.093 eV to 1.374 eV, combined with frontier HOMO/LUMO orbitals and Mulliken analysis, confirm enhanced charge transfer upon interacting with NH₃. The negative value of adsorption energy (E_a = −0.448 eV) indicate selectivity for NH₃ interaction. The positive frequency values confirm a true optimized structure, with characteristic Infra-red (IR) bands aligning well with the experimental IR data. Additionally, quantum theory of atoms in molecules (QTAIM) analysis was performed to confirm the structural stability, revealing critical points, bond paths and the type of bond formed upon adsorption. Non-covalent interactions (NCI) analysis with reduced density gradient (RDG) was performed to visualize the physical interactions within the composite and with NH₃. By elucidating these atomic-scale mechanisms, these findings highlight the potential of PLA/GO/NiO as selective, efficient and sustainable PLA-based sensing applications for NH₃.

Halogen-free electrolytes (HFEs) are promising for rechargeable magnesium batteries, but their application is limited by moderate ionic conductivity and interfacial instability.

Background: The optical losses in the form of reflections, parasitic absorption, and scattering limit photovoltaic efficiency. This review examines plasma-assisted surface engineering as an effective tool for improving light management in solar cells. Plasma-based methods, including etching, oxidation, deposition, and texturing, enable precise control of surface morphology and chemistry, lowering reflectance, enhancing light trapping, and passivating defects. Methods: In contrast to wet-chemical or high-temperature processes, plasma processes are dry, low-temperature, scalable, and can be used with silicon, perovskite, thin-film, and organic solar cells, as well as tandem structures. The fundamentals of optical losses are described, along with the principles of radio-frequency (RF), inductively coupled plasma (ICP), microwave, and atmospheric plasma systems and their distinctive advantages for controlling ion and reactive-species generation. Key applications reviewed include black-silicon texturing by ICP reactive-ion etching (ICP-RIE), anti-reflective/passivation coatings by plasma-enhanced chemical vapor deposition (PECVD), and interface activation by atmospheric plasma. Results: Among performance improvements are a reflectance of less than 2%, a photocurrent increase of 10–20%, and longer carrier lifetime. Conclusions: The advantages of plasma compared to lithography and sol–gel processes are in the precision and affordability of the method. The difficulties include damage caused by the processing, uniformity over extensive areas, and environmental stress resistance. Future directions rely on low-temperature plasmas for flexible PV, machine-learning-guided process optimization, and hybrid plasma–laser systems. This synthesis of otherwise fragmented studies is intended to support the implementation of plasma-based methods in next-generation, high-efficiency, and sustainable solar production.

Detecting humidity is considered as a critical issue for electronic devices, healthcare, industrial operations, and environmental monitoring, necessitating the development of high-performance sensors. Reduced graphene oxide (rGO) was functionalized with alkali metals (Li, Na, K), alkaline-earth metals (Mg and Ca), the transition metal Cu, and copper oxide (Cu ₂ O) to improve its interaction with humidity (H ₂ O). The density functional theory (DFT) at the B3LYP/LANL2DZ level was used to optimize structures and investigate electronic properties, such as HOMO-LUMO energy gaps (ΔE), density of states (DOS), molecular electrostatic potential (MESP), and global reactivity descriptors. Among the studied systems, it was found that, rGO/5K, rGO/2Mg, rGO/2Ca and rGO/2Cu exhibited decreased bandgaps, increased reactivity, and orbital redistribution. Interaction with H ₂ O demonstrated hydrogen bonding via QTAIM analysis, which is an important interaction mechanism. Adsorption energy ( E _a ) calculations identified rGO/2Ca and rGO/2Mg as the optimal candidates with high H ₂ O affinity and significant ΔE modulation. The findings point to the possible application of metal-decorated rGO as humidity sensor, facilitating its applications in both environmental monitoring and smart sensing technology. These findings offer a critical contribution to the field by demonstrating how specific alkali and transition metal decorations, particularly Ca and Mg, uniquely lower resistance to charge transfer, thereby defining a new frontier for highly responsive and stable graphene-based humidity sensors.

Hierarchical porous catalysts now benefit from intentional co-design of transport pathways and catalytic functionality. This review critically examines intelligent micro–mesoporous nanoarchitectures, emphasizing pore connectivity and active-site cooperativity as inseparable design principles. We first outline limitations of purely microporous systems (diffusion constraints, site inaccessibility, deactivation) and then show how multi-scale networks overcome these issues. Engineering strategies for pore connectivity involving bottom-up templating, post-synthetic reconstruction, top-down desilication/dealumination are systematically reviewed alongside metrics (tortuosity, connectivity, accessibility). Active-site cooperativity is examined via acid-based bifunctionality, metal-acid coupling, single-atom catalysis and compartmentalized architectures for cascade reactions. The central thesis is that optimal performance emerges when transport and catalytic site engineering are coupled, supported by evidence from zeolites, metal–organic frameworks, silica nanoreactors, heteroatom-doped carbons and advanced electrocatalysts. Applications include biomass upgrading, selective oxidation, and energy conversion. The review also covers stability, deactivation, and regeneration, suggests standardized reporting criteria, and highlights future challenges such as using AI for catalyst design, operando transport mapping, scalable catalyst synthesis, and programmable catalytic nanoarchitectures. This review offers a predictive design strategy for next-generation multifunctional catalytic materials by focusing on the integrated transport-reaction system instead of only focusing on the structure.