간행물
Carbon Letters KCI 등재 Carbon letters
- 발행기관 한국탄소학회
- 자료유형 학술지
- 간기 연7회
- ISSN 1976-4251 (Print)2233-4998 (Online)
- 수록기간 2000 ~ 2026
- 주제분류 자연과학 > 자연과학일반 자연과학 분류의 다른 간행물
- 십진분류KDC 530DDC 620
권호리스트/논문검색
Vol.36 No.2 (2026년 4월) 30건
1.
2026.04
구독 인증기관 무료, 개인회원 유료
The convergence of artificial intelligence (AI) and carbon nanotube (CNT) chemistry is accelerating innovations in the synthesis, functionalization, and advanced applications of carbon-based nanomaterials. This review highlights recent AIdriven methodologies, including neural networks, ensemble learning, metaheuristics, and hybrid frameworks that are redefining the design, surface engineering, and structure–property relationships of CNTs. Special attention is given to their roles in clean energy technologies, polymer nanocomposites, environmental systems, and nanoelectronics. Advances such as autonomous synthesis guided by deep learning, high-throughput experimentation, and AI-enabled property prediction are critically reviewed. Challenges including data fragmentation, class imbalance, and lack of benchmarking are addressed, alongside future directions such as physics-informed machine learning, robotics integration, and multi-objective optimization. This review positions AI as a disruptive catalyst in advanced CNT research, offering intelligent automation and predictive insights across diverse carbon-material applications.
7,700원
2.
2026.04
구독 인증기관 무료, 개인회원 유료
Bauyrzhan Myrzakhmetov, Toreniyaz Shomenov, Fail Sultanov, Almagul Mentbayeva, Wenli Zhang, Yanwei Wang
One of the primary problems with making a hydrogen economy work is finding a way to store hydrogen. This is especially true because existing materials have a trade-off between storage capacity, stability, and reversibility. Although numerous studies have investigated hydrogen adsorption on carbon-based materials, a comprehensive understanding of how surface functionalization modulates adsorption mechanisms is still lacking. This review addresses this knowledge gap by focusing on current developments in hydrogen storage using functionalized graphene as a model system to elucidate the general behavior of carbon-based materials.Graphene’s high surface area, low mass density, and chemical tunability make it an ideal reference platform compared to other storage media such as metal-organic frameworks (MOFs), which are often structurally fragile, and metal hydrides, which require high desorption temperatures. Insights derived from density functional theory (DFT) and DFT-based ab initio molecular dynamics (AIMD) simulations are emphasized. The effects of metal decoration, heteroatom doping, and defect engineering on hydrogen adsorption behavior are systematically evaluated. Among defect types, single-vacancy graphene shows more favorable hydrogen binding than Stone-Wales or double-vacancy structures. Metal decoration with elements such as lithium, magnesium, calcium, or palladium enhances adsorption capacity, although clustering remains a persistent challenge. Combined strategies, for example, nitrogen doping with lithium decoration, further improve gravimetric capacity and adsorption reversibility. AIMD simulations reveal that thermal stability and desorption dynamics strongly depend on material configuration and temperature. By positioning graphene as a model carbon platform, the review highlights how computational modeling can guide the design of highperformance hydrogen storage materials and identifies dual-functionalized graphene systems as particularly promising candidates for future applications.
8,700원
3.
2026.04
구독 인증기관 무료, 개인회원 유료
Adarsh Kumar Arya, Ashish Kapoor, Diego Augusto de Jesus Pacheco, Murali Pujari, Bhalchandra Shingan, P. Senthil Kumar, Gayathri Rangasamy
The global decline in access to safe and potable water is a growing social concern with increasing relevance projected to escalate in the coming decades. Different techniques for purifying water have been developed and tested to address this issue. More recently, there has been a technological trend in adopting carbon nanotube (CNT) technology for wastewater treatment. However, due to the immature state of research in the area, several aspects remain. In response to these challenges, this study conducts a bibliometric analysis to assess the current knowledge regarding the utilization and advancement of CNTs in wastewater treatment. The study utilised various software applications to map the relevant literature published between 2013 and 2023, encompassing 699 scholarly articles that underwent content analysis. The findings revealed how the knowledge on the topic is organized, highlighting key collaboration patterns among authors, institutions, and journals. They also identified the most influential authors, providing valuable insights into the networks and dynamics that shape research progress in this area. The research findings also reveal the primary technological trends in utilizing CNTs for water treatment and the challenges that hinder their practical application. To guide advancements in this field, the article contributes to indicating future research avenues systematically organized into three critical categories: (i) investigations targeting the most frequently identified literature gaps, (ii) studies focusing on process optimization and operational efficiencies, and (iii) exploration of emerging technologies and evolving trends. This structured approach provides a clear roadmap for overcoming existing barriers and unlocking the full potential of CNTs in wastewater treatment applications. This article can serve as a reference for subsequent technological investigations.
6,300원
4.
2026.04
구독 인증기관 무료, 개인회원 유료
Mohamed Hammad Elsayed, Emtenan Almukhtar Alshanqiti, Fahim A. Qaraah, Islam Ibrahim, Ahmed F. Saber, Mahmoud Abdelnaby
Graphene oxide frameworks (GOFs) constitute a novel class of three-dimensional porous materials assembled by grafting molecular linkers onto graphene oxide sheets. Through careful selection of linker type, length, and concentration, as well as fine-tuning of reaction conditions, one can precisely modulate GOF porosity, surface area, thermal resilience, and electronic and mechanical performance. These versatile, tunable properties render GOFs highly attractive for a range of applications, including membrane desalination, gas capture, catalytic transformations, and biomedical uses. This review systematically examines contemporary advancements in GOF research, with an emphasis on innovative synthesis strategies, structure–property correlations, and emerging applications across multidisciplinary domains.
6,000원
5.
2026.04
구독 인증기관 무료, 개인회원 유료
Liang Chen, Qing Zeng, Yun Peng, Chenxi X. Xu, Yucan Zhu, Gangyong Li, Jiale Sun, Wei Wang, Zhaohui Hou
Single−atom catalysts (SACs) have attracted significant attention in the field of electrocatalytic energy conversion owing to their unique catalytic properties and exceptionally high metal−atom utilization efficiency. This review systematically summarizes recent synthesis strategies for SACs, and critically analyzes the advantages and limitations of each approach. With respect to catalyst characterization, advanced techniques, such as aberration−corrected scanning transmission electron microscopy (AC−STEM) and X − ray absorption fine structure (XAFS), are highlighted for their crucial roles in elucidating atomic dispersion, coordination environments and electronic structures. Furthermore, the performance and applications of SACs in key electrocatalytic reactions are comprehensively reviewed, including the oxygen reduction reaction (ORR), hydrogen evolution reaction (HER), and other representative reactions. Finally, current challenges and future research directions are discussed, offering insights into the reasonable design of high−performance SACs and their progress towards practical applications.
6,900원
6.
2026.04
구독 인증기관 무료, 개인회원 유료
The flexible nitrogen-doped reduced graphene oxide/thermoplastic polyurethane (N-rGO/TPU) linear thermosensitive film is synthesized via a straightforward ultrasonic-assisted solution mixing process followed hydrothermal treatment. N-rGO is uniformly dispersed in the TPU film and formed conductive paths, which constructs an excellent three-dimensional conductive network. 2 wt% N-rGO/TPU sensor boasts high precision (0.1℃), excellent sensitivity TCR (temperature coefficient of resistance) of 2.81%/℃ range from 20℃ to 45℃, and robust deformation resilience. Human body temperature measurement is carried out, which can track the changes of human body temperature in real time. This work provides a new idea for the application of graphene materials in flexible temperature sensor.
4,000원
7.
2026.04
구독 인증기관 무료, 개인회원 유료
Yuwei Liang, Yufan Huang, Chunling Hu, Jinyu Cai, Yifan Cao, Guihua Meng, Jianning Wu, Qi Li, Zhiyong Liu
Designing catalysts with suitable valence conduction band positions to generate reactive oxygen species (ROS) with moderate redox capacity is to achieve efficient photocatalytic biomass-selective value-added oxidation. This protocol addresses the issue by tuning material structural defects, altering the surface electronic structure, and ultimately enhancing the raw material’s performance. Here, an appropriate amount of one - dimensional nanorods α-MnO2 adjusted material structural defects, increased the adsorbed oxygen (Oads)/lattice oxygen (Olatt) and Mn3+ ratios, and served as an electron transport conduit, facilitating O₂ activation to generate ROS. The Cd1.7In2S4.7 solid solution enables the optimal valence band position by adjusting the Cd2+: In3+ ratio, thus selectively oxidizing 5-hydroxymethylfurfural (HMF) to 2,5-dicarbonylfuran (DFF). In situ XPS revealed that photogenerated electrons in Cd1.7In2S4.7 quickly transferred to the conduction band of α-MnO2, and photogenerated holes from α-MnO2 moved to the valence band of Cd1.7In2S4.7. This significantly enhanced the separation and transfer efficiency of photogenerated carriers at the interface. The optimal sample achieved 56% conversion of HMF and 72% selectivity of DFF under simulated sunlight. This protocol provides a new approach for the establishment of electron transport channel structures based on α-MnO2 constructs and value-added biomass photocatalytic conversion under simulated sunlight.
4,800원
8.
2026.04
구독 인증기관 무료, 개인회원 유료
Boron and sulfur codoped graphene exhibits exceptional electrochemical sensing capabilities, representing a transformative advancement in the field of electrochemical detection. This study unveils the synergistic impact of boron and sulfur codoping in graphene (BSG) for pioneering nonenzymatic electrochemical sensing of dopamine (DA) and hydrogen peroxide (H₂O₂). The resulting BSG demonstrated enhanced electrochemical properties, including increased surface area, improved charge transfer kinetics, and abundant electroactive sites, making it highly efficient for electrochemical sensing of pharmaceutical compounds, DA and H₂O₂. BSG5/GCE electrode exhibited the best electrochemical behaviour towards DA and H2O2 with 1.98 nM and 1.06 μM within 0-100 μM and 1–10 mM wide linear detection ranges, respectively. High recovery rates ranging from 96.87% to 104.6% in real pharmaceutical samples of DA and H₂O₂, combined with excellent reproducibility, the sensor proves to be highly suitable for practical detection applications. The interaction between S and B atoms boosts charge transfer, improving the adsorption and sensing efficiency of DA and H2O2. Thus, these findings highlight the potential of BSG-based electrochemical sensors for bioanalytical and pharmaceutical applications.
5,100원
9.
2026.04
구독 인증기관 무료, 개인회원 유료
Military tents are crucial for military operations. Existing military tents use insulating and photonically inert textiles, which cannot be used as electric or light-driven heaters, significantly restricting their application in high-altitude combat zones. Considering the simultaneous threats of rain, snow, electromagnetic radiation and bullet impact in the battlefield, a kind of multifunctional protective material is necessary for military tents. In this paper, a multifunctional material including MXene as the functional layer, nylon fabric as the base material, and room temperature vulcanized silicone rubber as the surface waterproof layer is developed. The results show that: Results show that the synergistic effect of MXene and silicone rubber modifies the surface roughness and surface energy of pure nylon fabric, increasing its hydrophobic contact angle from 38.3° to 105.3°. MXene can form continuous conductive networks on fabric surfaces at varying concentrations. The electromagnetic shielding effectiveness of MXene and silicone rubber modified nylon (MS-Nylon) in the X-band spectrum increases to 17.64 dB to 18.54 dB when the mass fraction of MXene reaches 18.87%. Concurrently, the fabric's photothermal performance was significantly enhanced. Comparing with Nylon without photothermal property, the surface temperature of MS-Nylon reached 42.29 °C after exposure to sunlight (illuminance of 88.5 × 103 LUX). Following exposure to incandescent (200 W) and infrared (375 W) lamps, MS-Nylon temperatures reached 49.45 °C and 90.00 °C respectively. Notably, nylon's inherent mechanical and bulletproof properties remained nearly unchanged. This work provides valuable insights for the design of next generation multifunctional protective equipment.
4,500원
10.
2026.04
구독 인증기관 무료, 개인회원 유료
The electronic and phonon transport properties of MoS2 were tailored by fabricating MoS2/MWCNT nanocomposites via a hydrothermal route. Incorporation of MWCNT resulted in a 58% enhancement in electrical conductivity, reaching 327 Sm− 1 at 503 K, attributed to strong π-π interactions, reduced hopping energy of 0.228 eV and Fermi level shift toward the valence band. The MWCNT also acted as effective phonon scattering centres, reducing the thermal conductivity to 0.499 Wm− 1K− 1 at 453 K. HRTEM analysis revealed defects such as grain boundaries, dislocations and interfaces between 1D-MWCNT and 2D-MoS2, which further promoted phonon scattering. Raman spectroscopy confirmed a reduction in Debye temperature and average sound velocity, indicating lattice softening. Overall, the incorporation of MWCNT in MoS2 not only facilitates carrier transport by serving as conductive bridges between MoS2 layers but also enhances phonon scattering, thereby optimizing thermoelectric performance.
4,500원
11.
2026.04
구독 인증기관 무료, 개인회원 유료
Activated carbon fibers (ACFs) are highly efficient adsorbents for liquid and gaseous phases due to their tunable porosity, high surface area, and rapid adsorption kinetics. While polyacrylonitrile (PAN)-based ACFs are widely studied, the fundamental mechanisms governing nitrogen transformation and porosity evolution during chemical activation remain poorly understood. This study examines the structural, mechanical, chemical, and textural modifications in nitrogen-rich PAN-derived CFs during KOH activation, utilizing nitrogen contents and functionalities as indicators of the activation process. ACFs and crushed ACFs were prepared from pure PAN fibers by stabilization, carbonization, and KOH activation with different ratios at 600–900 °C. Aggressive activation conditions drastically reduced the nitrogen content and selectively decomposed specific nitrogen functionalities: pyridinic N diminished sharply, graphitic N remained comparatively stable, and pyrrolic N and pyridone species collapsed at higher temperatures. Structural and textural analyses revealed a correlation between increased disorder and lattice change, leading to the formation of a more uniform porous network in the crushed samples. However, this enhanced porosity came at the cost of mechanical integrity, as shown by reduced tensile strength and modulus. This study clarifies the relationship between activation parameters and the final properties of PAN-ACFs, providing a foundation for the optimized synthesis of these materials.
4,600원
12.
2026.04
구독 인증기관 무료, 개인회원 유료
Mingze An, Zhao Yang, Bingbing Zhang, Bin Xue, Hao Pu, Weijie Chen, Sheng Wang, Yuanyuan Yang, Qingqing Qin
To overcome the limitations of single-component photocatalytic materials, including low carrier separation efficiency, narrow light absorption range, and limited functionality, this study utilized precise interface engineering to construct a double S-scheme g-C3N4/TiO2 (CNT550) heterojunction composite photocatalyst through a two-step hydrothermal and high-temperature calcination approach. Characterization techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT–IR), and high-resolution transmission electron microscopy (HR–TEM) verified the formation of intimate interfacial contact between g-C3N4 and both anatase and rutile phases of TiO2. This interfacial structure effectively promotes the separation and migration of photogenerated charge carriers. The dual-functional performance of the material was systematically evaluated for photocatalytic tetracycline (TC) degradation and hydrogen evolution via water splitting. Results demonstrated that under ultraviolet, visible, and simulated sunlight irradiation for 150 min, 300 min, and 300 min, respectively, CNT550 achieved TC degradation rates of 99.6%, 88.0%, and 82.9%, representing significant enhancement compared to g-C3N4 and TiO2. Meanwhile, the hydrogen evolution rate of CNT550 reached 447.8 μmol·h− 1·g− 1, which is 3.25 times and 3.58 times higher than that of g-C3N4 and TiO2, respectively. Furthermore, advanced characterization techniques including in situ X-ray photoelectron spectroscopy (XPS), Kelvin probe force microscopy (KPFM), and surface photovoltage spectroscopy (SPV), combined with density functional theory (DFT) calculations, systematically confirmed that the charge transfer and separation in the CNT550 composite follow a double S-scheme mechanism. Mechanism analysis further reveals that the double S-scheme heterojunction not only broadens the light absorption range but also enables efficient interfacial charge transfer and rapid separation of photogenerated carriers, which serves as the key factor contributing to the significantly enhanced photocatalytic activity. This work provides valuable insights and guidance for designing high-performance bifunctional photocatalytic materials. This study provides important theoretical guidance and practical pathways for the design of highly efficient double S-scheme heterojunction photocatalysts, offering valuable insights for the development of high-performance bifunctional photocatalytic materials.
6,100원
13.
2026.04
구독 인증기관 무료, 개인회원 유료
Mingmin Liu, Haihua WU, Liang Gong, Hualong Zhang, Shiyu Zeng, Aodong Gao, Siwei Li, Shixiong Deng, Xicong Ye, Lei Xing, Yihao Chen
The rapid development of electronic devices towards higher power density and miniaturization, has made heat dissipation a critical challenge that limits their reliability and lifespan. This study presents the preparation of natural flake graphite (NFG)-based composites, synergistically modulated by intermediate-phase carbon microspheres (MCMB) and spherical graphite (SG), via micro-hot pressing 3D additive molding technology. This innovative approach addresses the limitations of traditional metal-based heat dissipation materials. The pore structure and properties of the composites were optimized by varying the contents of MCMB and spherical graphite. The results demonstrated that the composites exhibited superior overall performance when 40 wt% MCMB and 20 wt% SG were incorporated. The compressive strength significantly increased to 32.71 MPa, while the thermal conductivity in the parallel and perpendicular directions reached 351.08 W/ (m·K) and 296.16 W/(m·K), respectively, and the anisotropy ratio was reduced to 1.18. Mechanistic analysis revealed that MCMB reduced anisotropy by disrupting the orientation of the NFG lamellae, while SG optimized the pore structure and established a multistage thermal conductivity pathway. The synergistic effects of both components resulted in a unified material with high thermal conductivity, low thermal expansion, and strong mechanical properties, offering a novel solution for the thermal management of electronic devices.
5,200원
14.
2026.04
구독 인증기관 무료, 개인회원 유료
Maisari Utami, Is Sholidhyawatii, Muhammad Miqdam Musawwa, Karna Wijaya, Sung Su Kim, Murugesan Chandrasekaran, Debnath Ovi, Saud Alarifi
Pharmaceutical waste directly contributes to environmental pollution. Ibuprofen is one of the pharmaceutical wastes that often ends up in the environment without proper treatment, causing various harmful effects. Here, carbon quantum dots/ titanium dioxide (CQDs/TiO₂) nanocomposites synthesis as a photocatalyst for ibuprofen photodegradation has been investigated. This research consists of 3 steps: the first was initiated with CQD synthesis using the hydrothermal method derived from banana peel extract, followed by the synthesis of TiO2 rutile and anatase with banana peel extract as the reducing agent. The last was CQDs/TiO2 nanocomposites synthesis using a hydrothermal method. The CQDs/TiO2 nanocomposites obtained were characterized by TEM, FTIR, XRD, SEM-EDX, and UV-Visible spectroscopy. Bright green fluorescence of CQDs was observed under UV irradiation with a average size of 9.5 nm. The nanocomposite of CQD/ TiO2 rutile and CQD/TiO2 anatase exhibited crystalline structures, each displaying a diffraction pattern of rutile and anatase, indicating high purity. However, CQDs/TiO2 anatase has a smaller size of 8 nm than CQD/TiO2 rutile of 132 nm. Therefore, the CQDs/TiO2 anatase nanocomposite showed the most effectiveness as a photocatalyst in degrading ibuprofen, with a photodegradation percentage of up to 53.656% at pH 3, a slight photocatalyst mass of 0.1 g, and a short photodegradation time of 30 min.
5,100원
15.
2026.04
구독 인증기관 무료, 개인회원 유료
Constructing an efficient electron coupling path is essential for enhancing photocatalytic hydrogen evolution. Here, guided by theoretical design and experimental validation, a Graphdiyne/CoBOx (GDY/CB) ohmic junction catalyst was developed, enabling highly efficient and directional transfer of photogenerated carriers. Density functional theory (DFT) calculations reveal that interfacial bonding between GDY and CoBOx induces strong electronic coupling, suppresses electron backflow, and promotes charge delocalization. Microstructural analyses (SEM/TEM) confirm that the 2D layered GDY framework intimately contacts CoBOx nanosheets, forming a “high-speed channel” for electron migration. In situ XPS under illumination directly captures the photoinduced electron transfer from CoBOx to GDY, evidencing the establishment of a unidirectional transfer pathway. Photoelectrochemical tests, together with the above characterizations, indicate that interfacial coupling markedly enhances hydrogen evolution by reducing transport resistance and optimizing surface kinetics. The optimized GDY/CB-30% exhibits a hydrogen evolution rate of 9.91 mmol·g−1·h−1, 7.56 times higher than pristine GDY and superior to most non-noble-metal photocatalysts. This work highlights carbon-based ohmic junctions as a strategy to overcome bandgap limitations through engineered electron transport.
4,600원
16.
2026.04
구독 인증기관 무료, 개인회원 유료
We investigate the electronic structure and quantum transport of OPG-Z carbon nanoribbons using first-principles density functional theory (DFT) and non-equilibrium Green’s function (NEGF) methods. We find that cutting the OPG-Z lattice along different directions produces ribbon families with dramatically different behavior. One ribbon (armchair-PO motif) is essentially metallic, whereas others are semiconducting with giant electronic anisotropy: band gaps range from ~ 0.07 to 0.53 eV depending on the edge motif. This leads to highly direction-dependent conduction, with the metallic ribbon exhibiting orders-of-magnitude higher low-bias conductance than the narrow-gap ribbons. Transport simulations show that semiconducting OPG-Z nanoribbons require threshold biases comparable to their bandgap (~ 0.1–0.5 V) before significant current flows, whereas the metallic ribbon conducts readily at zero bias. Analysis of structure–property trends reveals that subtle changes in the fused pentagon–octagon edge motifs tune the effective bandgap and carrier transport. These pronounced anisotropic transport properties combined with the robust stability of the carbon lattice suggest OPG-Z nanoribbons as promising building blocks for future nanoelectronic and directional transport devices, such as anisotropic field-effect transistors and current rectifiers.
5,200원
17.
2026.04
구독 인증기관 무료, 개인회원 유료
Coal gasification slag (CGS), a byproduct of coal chemical processes, can be repurposed as functional materials through acid treatment to remove impurities such as Al, Ca, and Fe.This study investigates the acid-leaching behavior of these impurities by examining the slag’s mineralogical structure and elemental distribution. The process involved initial carbonash separation via physical sieving (0.85 mm), yielding a low-carbon slag (L-CS) with < 3% carbon content and a 48.33% yield, characterized by dense, lamellar aluminosilicate glass with uniformly dispersed and encapsulated Ca and Fe. The L-CS was subjected to heat treatment at varying temperatures, followed by hydrochloric acid leaching. Results revealed that heat treatment broke and rearranged the original Si-O-Si(Al) bonds, partially converting [AlO4] structural units into more stable [AlO6] and leading to the sequential formation of magnetite and esseneite phases. This structural reorganization significantly reduced the leaching rates of Al, Ca, and Fe. Kinetic analysis demonstrated that the leaching of Fe and Ca was governed by a combination of internal diffusion and interfacial chemical reactions, whereas Al leaching was controlled solely by interfacial reactions. The Ca and Fe components were leached more readily than Al. Under optimized conditions (70 °C, 180 min, 8% HCl, liquid-to-solid ratio 8:1), the leaching rates reached 74.17% for Al, 90.01% for Ca, and 83.34% for Fe. The acid-leached residue primarily retained amorphous aluminosilicate phases with minor quartz, exhibiting a more ordered structure than the precursor. Morphologically, the original dense structure was disrupted, forming fractured surfaces composed of 40–60 nm nanospheres. The residue possessed a specific surface area of 101.44 m²/g and an average pore diameter of 5.734 nm. These findings indicate that the acid-leached CGS residue has significant potential for direct application as a mesoporous adsorbent material or for uses requiring enhanced reactivity.
4,200원
18.
2026.04
구독 인증기관 무료, 개인회원 유료
Sensing toxic gas molecules is crucial for environmental monitoring and human safety. In this spin-polarized DFT study, we introduce BCN nanocage, a hybrid analogue of C₂₀ nanocage, for sensing Cl2, COCl2, H2S, and NH3 gas molecules. BCN is functionalized with a series of metal adatoms (Li, Be, Al, Si, P, Sc, Ti, V, Mn, Fe, Ni, and Cu), chosen for their diverse electronic configurations and potential to interact strongly with the substrate. Among these, only the Li-, Al-, Sc-, Fe-, and Cu-decorated BCN complexes were found to be thermodynamically stable and energetically favourable. Sc exhibits the strongest binding with the nanocage, followed by Fe, Al, Li, and Cu, due to bond formation and significant charge transfer from adatoms to the nanocage. Among the studied candidates, BCNCu emerges as the most promising for Cl2 sensing under dry conditions, exhibiting an adsorption energy of 0.66 eV, a recovery time of 0.02s, and a -37.16% band gap variation. Compared with previously reported nanocage-based sensors, BCNCu demonstrates a balanced combination of suitable adsorption energy, rapid recovery time, and appreciable sensitivity, highlighting its potential for efficient Cl2 detection under dry conditions. However, its sensing performance is influenced by humidity, indicating that BCNCu operates more effectively under dry conditions than in humid atmospheres. AIMD simulations and vibrational spectra analysis confirm the thermal stability of the substrate at 400 K and its dynamical stability. This study advances the field by establishing BCNCu as a promising Cl2 sensor while highlighting its limitations in humid environments, offering valuable insights for experimental fabrication and real-world applications.
5,700원
19.
2026.04
구독 인증기관 무료, 개인회원 유료
Heteroatom nitrogen-doped defect engineering is considered an effective strategy for enhancing the microwave absorption performance of carbon-based hybrid materials. The focus of present work is to study the electromagnetic absorption properties of as-prepared Co0.1Ni0.4Zn0.5Fe2O4/NrGO/MWCNT (CNZF/NrGO/MWCNT) nanocomposites that could be facilely modulated by changing the doping nitrogen contents to create the defect-induced polarisations which can be utilised as a promising candidates for microwave absorption materials (MAMs) for high-frequencies. Moreover, CNZF/ NrGO/MWCNT nanocomposites are designed using a facile one-pot solvothermal method by varying nitrogen-doped content and configuration. It was found that the optimisation between pyrrolic-N and graphitic-N, rather than total nitrogen content unlike earlier reports, plays a decisive role in regulating the electron magnetic properties. The micromorphological analysis reveals the presence of interfacial defects within the as-prepared samples, which are beneficial for electromagnetic attenuation. The optimally nitrogen-doped CNZF/NrGO/MWCNT composite (S2), prepared using ethylenediamine (EDA=2 ml), exhibits the balanced dielectric magnetic loss behaviour and enhanced interfacial polarisation, exhibited superior microwave absorption performance, achieving a minimum reflection loss (RLmin) of -56.39 dB at 13.05 GHz with a thickness of 1.5 mm and a maximum effective absorption bandwidth (EABmax) of 4.21 GHz in Ku band. Thus, this work provides a scalable and cost-effective method through defect engineering for designing an efficient MAMs for high-frequency applications.
6,900원
20.
2026.04
구독 인증기관 무료, 개인회원 유료
Graphene-reinforced aluminum (Gr/Al) nanocomposites offer exceptional mechanical properties for aerospace, automotive, and electronics applications. Precise estimation of their characteristics, including ultimate tensile strength (UTS) and Young’s modulus (YM), remains challenging due to complex atomic interactions and computational limitations of traditional methods. This study proposes a novel machine learning framework combining Molecular Dynamics (MD) simulations, Adaptive Fast Desensitized Kalman Filter (AFDKF), Diffusion Variational Graph Neural Network (DV-GNN), and Arctic Tern Optimizer (ATO) for efficient and accurate mechanical property prediction. Important variables such as graphene alignment, volume fraction, chirality, and ambient temperature are captured by the method. DV-GNN achieves a prediction accuracy of 99.9%, significantly outperforming existing ML models. The framework also demonstrates low error rates, fast computation, and scalability, providing a robust computational tool for intelligent design of high-strength, lightweight Gr/Al nanocomposites.
5,500원
1
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