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Nanomaterials, Volume 16, Issue 5 (March-1 2026) – 5 articles

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20 pages, 2552 KB

Open AccessArticle

Metal-Decorated C₈ Quantum Dots as Lightweight Hydrogen Storage Materials: A Comprehensive DFT Study

by Seyfeddine Rahali, Ridha Ben Said, Youghourta Belhocine, Suzan Makawi and Bakheit Mustafa

Nanomaterials 2026, 16(5), 286; https://doi.org/10.3390/nano16050286 - 24 Feb 2026

Abstract

Lightweight, efficient, and reversible hydrogen storage materials are critical for the advancement of hydrogen-based energy technologies. In this work, we present a comprehensive density functional theory (DFT) investigation of hydrogen storage in pristine and metal-decorated C₈ carbon quantum dots (CQDs), representing ultrasmall, highly curved nanomaterials at the molecular–nanoscale interface. Lithium, magnesium, and titanium were investigated as representative decorating metals to tailor hydrogen adsorption strength and reversibility. The pristine C₈ quantum dot is structurally stable but exhibits negligible hydrogen affinity (−0.062 eV per H₂), rendering it unsuitable for practical storage applications. In contrast, metal decoration significantly enhances hydrogen adsorption while preserving molecular H₂ physisorption, yielding optimal single-molecule adsorption energies of −0.172, −0.304, and −0.451 eV for Li-, Mg-, and Ti-CQDs, respectively. Sequential adsorption analysis indicates exceptionally high hydrogen uptakes of up to 18 H₂ molecules for Li-CQD and 20 H₂ molecules for both Mg- and Ti-CQDs, corresponding to very high theoretical gravimetric capacities. Energy decomposition and interaction region analyses demonstrate that hydrogen uptake proceeds via a cooperative physisorption mechanism driven by dispersion, electrostatic, and polarization interactions, strongly enhanced by quantum confinement and extreme curvature effects inherent to the CQD. Grand canonical thermodynamic modeling confirms fully reversible hydrogen storage under practical temperature and pressure conditions. Among the systems studied, Mg-CQD exhibits the most favorable balance between adsorption strength and desorption accessibility, delivering a remarkable reversible gravimetric hydrogen storage capacity of 21.7 wt%, significantly surpassing most metal-decorated graphene-, fullerene-, and carbon nanotube-based materials reported to date. These results establish metal-decorated C₈ quantum dots as a new class of high-performance nanomaterials for reversible hydrogen storage and demonstrate the potential of ultrasmall carbon quantum dots to overcome the long-standing trade-off between hydrogen uptake and reversibility in nanostructured storage media. Full article

(This article belongs to the Section Energy and Catalysis)

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25 pages, 1565 KB

Open AccessReview

Density Functional Theory Insights into Polypyrrole-Based Functional Composites for Advanced Energy Storage, Sensing, and Environmental Applications

by Oluwaseye Samson Adedoja, Rendani Wilson Maladzhi, Oludolapo Akanni Olanrewaju, Samson Oluropo Adeosun and Oluwatoyin Joseph Gbadeyan

Nanomaterials 2026, 16(5), 285; https://doi.org/10.3390/nano16050285 - 24 Feb 2026

Abstract

Polypyrrole-based functional composites are increasingly explored and extensively adopted for energy storage, sensing, and environmental applications due to their tunable electronic properties, chemical versatility, and mechanical stability. However, rational optimization of these composites requires a unified understanding of electronic, mechanical, thermal, and chemical behavior at the atomic scale, which underlies their multifunctional behavior, and remains fragmented. Notably, Density Functional Theory (DFT) provides indispensable atomistic insight into the electronic, mechanical, thermal, and chemical interactions that govern the performance of multifunctional materials. To bridge these gaps, this review presents a comprehensive assessment of recent DFT and time-dependent DFT (TD-DFT) studies that elucidate the electronic, mechanical, thermal, and chemical characteristics of polypyrrole and its hybrid composites. Key theoretical descriptors, including electronic structure modulation, charge transfer behavior, adsorption energetics, interfacial binding energies, hydrogen bond formation, and charge redistribution, are critically assessed to establish structure–property relationships across diverse functional systems. Considerable attention is given to interfacial interactions, doping strategies, and composite architectures that govern durability, conductivity, and chemical stability. By consolidating current atomistic insights and identifying existing limitations, this review provides a coherent framework for rational material design. Notably, it presents the first systematic quantification of dopant steric effects in PPy multifunctional composites, linking atomistic-scale modifications to the optimization of functional properties in next-generation applications. Full article

(This article belongs to the Special Issue Advanced Nanomaterials for Electrochemical Sensors and Energy Storage Device Applications)

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20 pages, 3048 KB

Open AccessPerspective

Hype vs. Health: How Approved Nanomedicines Have Met (Or Missed) Early Predictions

by Eleonore Fröhlich

Nanomaterials 2026, 16(5), 284; https://doi.org/10.3390/nano16050284 - 24 Feb 2026

Abstract

Two decades after the first bold proclamations that nanomedicine would deliver “magic-bullet” therapies capable of cell-level targeting, the field stands at a crossroads. While some initial promises (improved delivery of poorly water-soluble drugs and enhanced efficacy and biocompatibility of nano-based devices) have been fulfilled, other early promises (active targeting, biodegradability, multifunctionality, triggered responses, real-time data output, and implantable sensors) remain only partially realized. This article will compare the properties of approved nano-based products to those of the ideal products, assess the shortcomings of existing nano-based products, and discuss critical issues in nanotoxicity (biodistribution and protein corona effects, immune interactions, and biopersistence) and the lack of data on product and end-of-life life cycle analyses. The role of in silico tools in the various steps of nanodrug and nano-based device development and manufacturing—areas in which these tools are the most established (nanocarrier design, prediction of cellular effects, chemical composition optimization, manufacturing, and signal interpretation)—is also addressed. Future goals include biodegradable targeted delivery systems, better tissue integration of implants, and implantable sensors. It is expected that, alongside careful physicochemical characterization of the nanoproduct, toxicity testing focused on nano-specific effects and life cycle analyses of production and end-of-life phases will facilitate the approval of nano-based products. Full article

(This article belongs to the Section Biology and Medicines)

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18 pages, 2733 KB

Open AccessArticle

Synthesis of Silver Nanoparticles Using Reducing Agents of Ocimum lamiifolium Leaves for the Application of Anti-Bacterial Activity

by Belete Tessema, Getahun Tefera and Glen Bright

Nanomaterials 2026, 16(5), 283; https://doi.org/10.3390/nano16050283 - 24 Feb 2026

Abstract

This study aimed to synthesize silver nanoparticles (AgNPs) using an eco-friendly method with Ocimum lamiifolium leaf extract as a natural reducing agent. The research examined how different conditions affected nanoparticle stability and size. Characterization techniques included XRD, SEM, FTIR, UV-vis spectroscopy, particle size analysis, PDI, and zeta potential. A color change from colorless to grey indicated successful reduction of Ag⁺ to Ag°. UV-vis spectra showed a peak at 467 nm, confirming nanoparticle formation. The average size was 65 nm with a PDI of 0.241, indicating uniformity, and the zeta potential was −13.4 mV, suggesting good stability. The functional groups of phytochemicals involved in reduction and stabilization were identified by FTIR analysis. A face-cantered cubic crystalline structure was verified by XRD. Higher AgNPs concentrations resulted in larger zones of inhibition in antibacterial tests against E. coli, ranging from 4 mm to 15.45 mm. Reduction, stabilization, membrane rupture, ROS generation, and bacterial cell death were all steps in the green synthesis process. Overall, the stability and antibacterial activity of AgNPs made with Ocimum lamiifolium extract were outstanding, highlighting the potential of plant-based approaches for biomedical applications. Full article

(This article belongs to the Section Synthesis, Interfaces and Nanostructures)

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17 pages, 4162 KB

Open AccessArticle

Thermal-Assisted Field Emission Characteristics of Carbon Nanotubes and Application in Pulsed X-Ray Imaging

by Zhiqiang Xia, Shichao Feng, Xiaodong Sun, Chi Li, Zhenjun Li and Liye Zhao

Nanomaterials 2026, 16(5), 282; https://doi.org/10.3390/nano16050282 - 24 Feb 2026

Abstract

Carbon nanotube (CNT) cathode materials exhibit excellent electron emission performance and have become a key research focus in the field of vacuum electronics. However, their practical applications are still restricted by challenges, including emission instability and ambiguity in temporal resolution capability. This work investigated the thermal-assisted field emission characteristics of CNT and their application in pulsed X-ray imaging. Systematic characterization of the turn-on field strength, emission stability, pulse response characteristics, and pulsed X-ray imaging performance demonstrated that the thermal-assisted operating mode reduced current fluctuations to below 1%. Increasing the heating power further enhanced emission stability and lowered the turn-on field strength. In thermal-assisted pulsed emission mode, CNT cathodes exhibited reduced power consumption compared to conventional thermionic cathodes and achieved microsecond-scale pulse response. Further X-ray imaging experiments confirmed that the X-ray dose generated by CNT in this operational mode exhibited higher stability, enabling 100 μs pulsed imaging and clear visualization of rotating blades operating at 600 Hz. This study validated the feasibility of CNT cathodes for high-speed X-ray imaging and could provide a reference for the development of advanced pulsed X-ray sources and related technologies. Full article

(This article belongs to the Section 2D and Carbon Nanomaterials)

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