Nanoenergy Adv., Volume 6, Issue 2 (June 2026) – 6 articles

The development of sustainable technologies capable of simultaneously addressing environmental pollution and renewable energy production remains a major scientific challenge. In this work, titanium dioxide nanoparticles (GTiO₂) were synthesized through a plant-extract-assisted route using Punica granatum (pomegranate) peel extract and subsequently modified with platinum nanoparticles (Pt NPs) to obtain an efficient photocatalyst for the photoreforming of organic pollutants. The resulting Pt-GTiO₂ material exhibited an anatase crystal structure with an average crystallite size of approximately 12 nm and a specific surface area of about 140 m² g⁻¹. Comprehensive characterization using XRD, BET, TEM, FTIR, Raman, and photoluminescence spectroscopy (PL) revealed favorable structural and optoelectronic properties that promote efficient charge separation. The photocatalytic performance of Pt-GTiO₂ was evaluated through the simultaneous degradation of 2-naphthol, a priority aromatic pollutant, and hydrogen evolution under simulated solar irradiation in anaerobic conditions. Under the investigated conditions, Pt-GTiO₂ effectively promoted 2-naphthol degradation, with substantial but incomplete mineralization, as confirmed by TOC removal. The synthesized catalyst showed degradation efficiency higher than Pt-UV100 and comparable to Pt-P25, while exhibiting superior hydrogen evolution when compared with Pt-P25. Mechanistic investigations combining scavenger experiments, electron paramagnetic resonance (EPR) spectroscopy, and the identification of reaction intermediates suggest that photogenerated holes play a major role in the initial oxidation step under the mechanistic test conditions. The detected intermediates indicate that photoreforming proceeds via multiple pathways, including hydroxylation, ring-opening, reduction, and fragmentation. These findings highlight the potential of biogenic TiO₂-based photocatalysts for converting hazardous organic pollutants into clean hydrogen fuel while simultaneously achieving wastewater purification, offering a promising route toward sustainable environmental and energy technologies. Full article

A comprehensive first-principles investigation of bulk and surface Cu defects in Zn-based chalcogenides (ZnO, ZnS, and ZnSe) is presented, aimed at assessing the effect of Cu doping on the optoelectronic properties of these materials and at addressing the photocatalytic activity towards the hydrogen evolution reaction (HER). Defect formation energies, adiabatic and optical charge-transition levels of the bulk materials are determined, and their dependence on growth conditions and Fermi-level position is analysed. The results indicate that, whereas ZnO supports both donor- and acceptor-like Cu defects with pronounced Jahn-Teller distortions, ZnS and ZnSe predominantly stabilise substitutional Cu as a mid-gap acceptor with weaker electron-lattice coupling and similar absolute transition levels. Calculated vertical transition energies rationalise the characteristic emission of Cu-doped samples in terms of defect-mediated optical cycles. The focus is then placed on surface energetics, which differ markedly from bulk behaviour and critically influence photocatalytic performance. Explicit modelling of HER demonstrates that Cu substitution dramatically reduces the overpotential on ZnS and ZnSe by tuning hydrogen adsorption toward the Sabatier optimum, while in ZnO the beneficial effect of Cu doping is diminished by the excessive strengthening of the adsorbate-surface interactions. Finally, the measured HER activities are rationalised by proposing a defect-mediated mechanism involving electron trapping at the surface Cu site, cooperative proton adsorption, and hydride formation. These findings establish defect thermodynamics and surface charge localisation as key design parameters for optimising materials engineering strategies in photocatalytic applications. Full article

The mechanical sensitivity of energetic materials is closely linked to the stability of their microstructures; however, in situ observation of their dynamic response under external mechanical stimuli at the atomic scale remains challenging. Here, we propose a deep-learning-based intelligent analysis method for scanning tunneling microscopy (STM) images of a next-generation insensitive energetic material 3-nitro-1,2,4-triazol-5-one (NTO). We design SpecMol, a lightweight segmentation network with frequency-domain awareness, which achieves high-precision segmentation and orientation recognition of individual NTO molecules in adsorption images. Building upon this, we apply localized external forces to one-dimensional NTO nanochains via in situ STM tip manipulation and quantitatively analyze the geometric evolution of their fundamental building blocks—dimers. Experimental results reveal that, following mechanical perturbation, the relative orientation angle within the dimer (averaging approximately 14.55°) remains highly stable (CCC = 0.834), confirming the remarkable structural rigidity of NTO dimers. This study provides, for the first time, direct microscopic evidence at real-space atomic resolution for the low mechanical sensitivity of NTO, elucidating that its exceptional local structural stability originates from rigid dimeric units stabilized by an extensive hydrogen-bonding network. Our findings not only deepen the fundamental understanding of the safety performance of energetic materials but also demonstrate the powerful potential of integrating artificial intelligence with advanced characterization techniques for molecular-scale functional materials research. Full article

The valorization of biomass waste into advanced electrode materials presents a promising pathway toward sustainable electrochemical energy storage. Herein, a silicon-doped carbon material (Si-CTS-Carbon) is synthesized from chitosan via an in situ reaction with silicon tetrachloride (SiCl₄) and subsequent controlled pyrolysis. When evaluated as an anode for lithium-ion batteries (LIBs), Si-CTS-Carbon exhibits a high reversible capacity of 509.2 mAh g⁻¹ with 99% capacity retention after 100 cycles at 0.05 A g⁻¹. For sodium-ion battery (SIB) applications, it achieves a stable reversible capacity of 155.4 mAh g⁻¹ under identical conditions. Structural and electrochemical analyses reveal that the robust C–O–Si covalent network effectively accommodates volume variation of silicon and enhances structural integrity during cycling. Furthermore, the hierarchically porous architecture shortens ion diffusion pathways, leading to improved Li⁺/Na⁺ transport kinetics. This work demonstrates a viable strategy for fabricating high-performance battery anodes by synergistically doping silicon into biomass-derived carbon, enabling practical biowaste valorization for energy storage. Full article

Sodium metal batteries (SMBs) are promising energy storage systems, yet their practical application is hindered by unstable solid electrolyte interphases (SEIs) and safety issues associated with flammable electrolytes. Although the flame-retardant solvent trimethyl phosphate (TMP) is widely used in rechargeable batteries, its application in SMBs remains constrained due to uncontrolled and accumulated parasitic reactions with sodium metal anodes. Here, we propose a novel synergistic strategy that combines a fluorinated additive (FEC) with a low-cost, high-concentration NaClO₄ to stabilize the electrode–electrolyte interface in TMP-based electrolytes. This approach enables the formation of a robust, NaF-rich SEI while restructuring the Na⁺ solvation sheath to coordinately trap TMP molecules, thereby suppressing parasitic reactions between sodium metal and TMP. As a result, the Na|Na₃(VOPO₄)₂F cell achieves exceptional cycling stability with 89.04% capacity retention over 1000 cycles at 1C. This work provides a cost-effective and practical pathway toward safe and long-lasting SMBs using non-flammable phosphate electrolytes. Full article

As a prospective two-dimensional conductive filler, titanium carbide (MXene) can remarkably boost the dielectric constant (ε) of polymer composites at low loadings. Nevertheless, the accompanied large dielectric loss (tan δ) and leakage current greatly limit their practical applications in dielectric-related fields. To tackle this dilemma, an organic polydopamine (PDA) shell was coated on an MXene surface via a self-polymerization method, and the dielectric properties of PDA-modified MXene/poly(vinylidene fluoride) (PVDF) were explored. The findings show that, in comparison to unmodified MXene/PVDF, MXene@PDA/PVDF retains a high ε and improved breakdown strength (E_b). It further realizes a notable decrease in both tan δ and electrical conductivity. The introduced PDA interlayer serves to effectively separate adjacent MXene nanosheets, which inhibits the development of conductive paths and introduces charge traps to restrict carrier migration, thus reducing tan δ. Further, the interlayer not only improves the interfacial compatibility, but also mitigates strong dielectric mismatch between MXene and PVDF, which facilitates the homogeneous redistribution of the local electric field, contributing to enhanced E_b. Theoretical fitting and simulation studies unlock the profound polarization mechanisms and charge migration modulated by the PDA interlayer. The resulting Mxene@PDA/PVDF exhibits concurrently elevated ε (35.68) and enhanced E_b (12.94 kV/mm), as well as low tan δ (0.34) at 10³ Hz and 7 wt% filler loading, which is not achievable in neat MXene/PVDF. This work demonstrates that core–shell interfacial engineering offers an effective strategy for designing flexible polymer dielectrics with superior dielectric performances, showcasing potential applications in energy storage, advanced power systems and flexible electronics. Full article