Chemical Physics Impact最新文献_第3页

DFT-guided engineering of hydroxylated Ti₃C₂Tₓ MXene for efficient arsenic removal and electrochemical monitoring in vietnamese groundwater dft指导下羟基化Ti₃C₂TₓMXene工程在越南地下水中高效除砷及电化学监测

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-17 DOI: 10.1016/j.chphi.2025.100993

Vu Thi Hoa

Arsenic contamination in Vietnamese groundwater threatens millions, with concentrations frequently exceeding 600 μg/L in the Mekong and Red River Deltas. Herein, we report the rational design of a hydroxyl‑enriched two-dimensional Ti₃C₂(OH)₂ MXene nano-assembly that simultaneously achieves ultrahigh arsenic adsorption and ultrasensitive electrochemical detection. Advanced DFT calculations incorporating implicit (PCM) and explicit (AIMD) solvation reveal that surface −OH groups drive the spontaneous formation of highly ordered, self-assembled bidentate arsenate monolayers through a supramolecular-like recognition motif, delivering the strongest aqueous-phase binding energy (−2.15 eV for As(V)) among all terminations (−O, −F) via 0.34 e⁻ interfacial charge transfer and a pronounced 0.32 eV work-function shift. These atomically engineered surface nano-assemblies translate into exceptional experimental performance: adsorption capacities of 58.3 mg/g (As(V)) and 41.7 mg/g (As(III)), ultra-fast kinetics (<30 min), wide pH tolerance (4–9), and robust selectivity in complex natural matrices. The same material enables portable electrochemical sensing with a 1.8 μg/L limit of detection and <5 % deviation from ICP-MS across real Vietnamese groundwater samples. A 60-day decentralized household pilot in An Giang province consistently delivered effluent arsenic below 10 μg/L without electricity or chemicals. This work establishes hydroxylated Ti₃C₂Tₓ MXene as a powerful dual-functional 2D nano-assembly platform, bridging molecular-level supramolecular design with field-deployable arsenic mitigation in resource-limited regions.

越南地下水中的砷污染威胁着数百万人的生命，湄公河和红河三角洲的砷浓度经常超过600 μg/L。本文报道了一种富羟基的二维Ti₃C₂（OH）₂MXene纳米组件的合理设计，该组件同时实现了超高砷吸附和超灵敏的电化学检测。结合隐式（PCM）和显式（AIMD）溶剂化的高级DFT计算表明，表面- OH基团通过超分子样识别基序驱动高度有序、自组装的双齿砷酸盐单分子层的自发形成，通过0.34 e的界面电荷转移和明显的0.32 eV的功函数转移，在所有末端（−O,−F）中提供最强的水相结合能（−2.15 eV为As(V)）。这些原子工程表面纳米组件转化为卓越的实验性能：吸附容量58.3 mg/g （As(V)）和41.7 mg/g (As(III))，超快动力学（<；30分钟），宽pH耐受性（4-9），在复杂的自然基质中具有强大的选择性。同样的材料可以实现便携式电化学传感，检测限为1.8 μg/L，与实际越南地下水样品的ICP-MS偏差为<； 5%。在安江省进行了为期60天的分散式家庭试点，在没有电力或化学品的情况下，污水中砷含量始终低于10 μg/L。这项工作建立了羟基化Ti₃C₂TₓMXene作为一个强大的双功能二维纳米组装平台，在资源有限的地区将分子水平的超分子设计与现场可部署的砷缓解联系起来。

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引用次数: 0

Selenium-doped zirconium oxide nanoparticles as a promising electrode material for high-performance supercapacitors 硒掺杂氧化锆纳米颗粒作为高性能超级电容器极具前景的电极材料

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-15 DOI: 10.1016/j.chphi.2025.100991

Ephrald Jebishkumar H, Sumithraj Premkumar P

Selenium-doped zirconium oxide (ZrO₂:Se) nanoparticles were synthesized via a microwave-assisted solution combustion route to develop efficient materials for clean energy storage. Structural and morphological studies confirmed a tetragonal crystal structure with a nanocrystalline size of ∼14 nm, as observed from TEM analysis. XPS analysis confirmed the presence of selenium in mixed oxidation states (Se⁰/Se^2-, Se⁴⁺ and Se⁶⁺), predominantly existing as surface-adsorbed oxidized species forming Se–O–Zr linkages. Nitrogen adsorption isotherms revealed a high surface area, promoting enhanced electrochemical activity. Electrochemical investigations in 6 M KOH electrolyte demonstrated clear pseudocapacitive behavior, delivering a specific capacitance of 703 F g^-1 at 2 A g^-1, an energy density of 79.12 Wh kg^-1, and a power density of 2000 W kg^-1. The electrode exhibited good cycling stability, retaining approximately 83 % capacitance after 4000 cycles. These findings highlight that selenium incorporation improves electrical conductivity, ion transport, and surface redox activity, making selenium-doped zirconium oxide a promising electrode material for high-performance pseudocapacitor and sustainable energy storage applications.

采用微波辅助溶液燃烧的方法合成了硒掺杂氧化锆（ZrO2:Se）纳米颗粒，开发了高效的清洁储能材料。结构和形态学研究证实了一个四方晶体结构，纳米晶体尺寸为~ 14 nm，从TEM分析中观察到。XPS分析证实硒以混合氧化态（Se0/Se2-， Se4+和Se6+）存在，主要以表面吸附的氧化态存在，形成Se-O-Zr键。氮吸附等温线显示出高的表面积，促进了电化学活性的增强。在6 M KOH电解液中的电化学研究显示出明显的假电容行为，在2 a g-1时提供703 F -1的比电容，能量密度为79.12 Wh kg-1，功率密度为2000 W kg-1。该电极表现出良好的循环稳定性，在4000次循环后保持约83%的电容。这些发现突出表明，硒的掺入改善了电导率、离子传输和表面氧化还原活性，使硒掺杂氧化锆成为高性能伪电容器和可持续储能应用的有前途的电极材料。

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引用次数: 0

Efficient adsorptive denitrogenation of model fuel using phosphomolybdic acid encapsulated in bio-sorbents synthesized from walnut-based activated carbon and UiO-66(Zr) metal–organic framework 以核桃基活性炭和UiO-66（Zr）金属有机骨架合成的生物吸附剂包封磷钼酸对模型燃料的高效吸附脱氮研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2026-02-09 DOI: 10.1016/j.chphi.2026.101021

Sadra Rostami, Amin Alamdari

PMA-Y/AC-X/UiO-66 composites were prepared and used for the elimination of indole (IND) from a model fuel. The composites were synthesized by hydrothermal technique. The phosphomolybdic acid-encapsulated into bio-sorbents synthesized with walnut-based activated carbon and UiO-66(Zr) metal organic framework were investigated through FTIR, FE-SEM, EDX, XRD, BET, and TGA methods. The role of several parameters, such as phosphomolybdic acid (PMo) content, activated carbon (AC) to metal-organic framework (MOF) ratio, process time, temperature, adsorbent dosage, initial concentration of nitrogen-containing compounds (NCCs), aromatic co-solvent, removal of other basic and neutral NCCs like quinoline (QUI), and carbazole (CBZ), and selectivity was investigated on the adsorptive removal of NCCs. The optimal adsorption capacity for IND (558.2 mg.g⁻¹) was resulted in adsorbent dosage= 1 g/L, C₀=1500 ppm, T = 25 °C for 240 min over PMA-6/AC-30/UiO-66(Zr). Moreover, the experimental data were applied using various isothermal models such as Temkin, Freundlich, Langmuir, and Dubinin-Radushkevich. The isotherm model of Langmuir had a proper fit to the experimental data over PMA-6/AC-30/UiO-66 (R²=0.9965). The maximum adsorption capacity of PMA-6/AC-30/UiO-66 for IND was 588.235 mg.g⁻¹. Based on the experimental data the pseudo-second order kinetics model showed the best fit over PMA-6/AC-30/UiO-66 for IND with linear regression R² of 0.9998. The reusability of PMA-Y/AC-X/UiO-66 composite was affirmed via regeneration through ethanol as solvent. π-complexation of IND with activated carbon (AC) has created a significant role, resulting in an enhancement in Q₀. From isothermal studies and adsorption kinetics, it was proved that the synthesized composite showed a great potential in removing of NCCs.

制备了PMA-Y/AC-X/UiO-66复合材料，并将其用于模型燃料中吲哚（IND）的去除。采用水热法合成了复合材料。采用FTIR、FE-SEM、EDX、XRD、BET和TGA等方法对核桃基活性炭和UiO-66（Zr）金属有机骨架合成的磷钼酸包封生物吸附剂进行了研究。考察了磷钼酸（PMo）含量、活性炭（AC）与金属有机骨架（MOF）比、工艺时间、温度、吸附剂用量、含氮化合物（NCCs）初始浓度、芳香族共溶剂、喹啉（QUI）、咔唑（CBZ）等碱性和中性NCCs的去除以及选择性等参数对NCCs吸附去除的影响。在PMA-6/AC-30/UiO-66（Zr）吸附剂用量为1 g/L、C0=1500 ppm、温度为25℃、时间为240 min的条件下，对IND的最佳吸附量为558.2 mg.g−1。此外，实验数据采用了Temkin、Freundlich、Langmuir和Dubinin-Radushkevich等不同的等温模型。Langmuir等温线模型在PMA-6/AC-30/UiO-66上与实验数据拟合较好（R2=0.9965）。PMA-6/AC-30/UiO-66对IND的最大吸附量为588.235 mg.g−1。拟二级动力学模型在PMA-6/AC-30/UiO-66上拟合最佳，线性回归R2为0.9998。以乙醇为溶剂进行再生，验证了PMA-Y/AC-X/UiO-66复合材料的可重复使用性。IND与活性炭（AC）的π络合作用对Q0有显著的增强作用。等温实验和吸附动力学结果表明，合成的复合材料具有较好的脱除NCCs的潜力。

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引用次数: 0

Synthesis of Mn(II)-doped SnO2 quantum dots as high-performance photocatalysts for rapid degradation of textile dyes Mn（II）掺杂SnO2量子点用于纺织染料快速降解的高性能光催化剂的合成

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-29 DOI: 10.1016/j.chphi.2025.100998

Govindhasamy Murugadoss , Nachimuthu Venkatesh , Balachandar Vijayakumar , Vengatesh Panneerselvam , Pandurengan Sakthivel , Thiruppathi Kannappan

Transition-metal doping can significantly tailor the physicochemical properties of SnO₂, improving its optical, structural, and catalytic performance. In this work, Mn-doped SnO₂ quantum dots (1–5 % and 10 %) were synthesised via a simple chemical precipitation method. XRD confirmed a cubic fluorite phase with crystallite sizes of 5–6 nm, while TEM analysis revealed uniformly dispersed hexagonal nanoparticles with an average size of ∼5 nm. UV–DRS and Tauc analysis showed band-gap reduction from 3.12 eV (pure SnO₂) to 2.96 eV (5 % Mn–SnO₂), enhancing visible-light absorption. Photocatalytic studies under natural sunlight demonstrated that 5 % Mn–SnO₂ exhibited the highest degradation efficiencies, achieving 91.2 % for bromophenol blue (BP) and 95.5 % for methylene blue (MB). The corresponding rate constants (0.045 min⁻¹ for BP and 0.055 min⁻¹ for MB) were approximately two times higher than those of undoped SnO₂. A mechanistic pathway based on band-gap narrowing, Mn-induced defect levels, and efficient charge separation is proposed to explain the enhanced photocatalytic performance.

过渡金属掺杂可以显著改变sno2的理化性质，提高其光学、结构和催化性能。在这项工作中，通过简单的化学沉淀法合成了mn掺杂的SnO 2量子点（1 - 5%和10%）。XRD证实了立方萤石相，晶粒尺寸为5 - 6 nm， TEM分析显示均匀分散的六方纳米颗粒，平均尺寸为~ 5 nm。UV-DRS和tac分析表明，带隙从3.12 eV（纯SnO₂）减小到2.96 eV （5% Mn-SnO₂），增强了可见光吸收。自然光照下的光催化研究表明，5% Mn-SnO 2具有最高的降解效率，对溴酚蓝（BP）和亚甲基蓝（MB）的降解率分别为91.2%和95.5%。相应的速率常数（0.045分钟毒血症（BP）和0.055分钟毒血症（MB））大约是未添加的SnO 2的两倍。提出了一种基于带隙缩小、mn诱导缺陷水平和有效电荷分离的机制途径来解释光催化性能的增强。

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引用次数: 0

Structural, morphological, mechanical and biological behavior of TiN thin film coated terbium stabilized zirconia for dental and orthopedic applications TiN薄膜涂层铽稳定氧化锆的结构、形态、力学和生物学行为

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2026-01-23 DOI: 10.1016/j.chphi.2026.101014

Aishwariya Rajendiran, Vijayalakshmi Uthirapathy

Titanium Nitride (TiN) coatings have developed as a decisive surface modification technique for enhancing the performance of biomedical devices, owing to their exceeding mechanical strength and biocompatibility. Titanium nitride (TiN) coated terbium-stabilized zirconia (TbSZ) is a novel material for dental implants with extraordinary mechanical and biocompatibility properties. The high quality TbSZ fabrication is still remains a challenge, yet it shows great promise due to its superior hardness and biocompatibility compared to other doped zirconia ceramics. In this study, TbSZ was synthesized using a co-precipitation method, followed by TiN coating via magnetron sputtering. The incorporation of Tb³⁺ ions into the zirconia structure and the resulting effects on the material’s properties were analysed through various techniques, including Fourier Transform Infrared Spectroscopy (FTIR), Powder X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) with Energy Dispersive X-ray Analysis (EDAX). The TiN coatings were characterized by UV–Vis spectroscopy, XRD, Atomic Force Microscopy (AFM), SEM-EDAX and Micro-CT scanning used to analyse porosity. The results show a significant reduction in porosity in the coated composites. In vitro biocompatibility studies using MG-63 cells at various concentrations ranging from 25 to 500 µg/ml showed that the TiN-coated composites were non-toxic up to 250 µg/ml. Mechanical and biological properties confirmed the enhanced properties of the TiN-coated TbSZ composite. This study suggests that TiN-coated TbSZ is a promising candidate for dental implant applications, with improved biological and mechanical performance.

氮化钛（TiN）涂层由于其优异的机械强度和生物相容性，已成为提高生物医学器件性能的决定性表面改性技术。氮化钛（TiN）涂层铽稳定氧化锆（TbSZ）是一种具有优异力学性能和生物相容性的新型种植牙材料。高质量的TbSZ制备仍然是一个挑战，但由于其与其他掺杂氧化锆陶瓷相比具有优越的硬度和生物相容性，因此具有很大的前景。本研究采用共沉淀法合成TbSZ，然后通过磁控溅射镀TiN。通过傅里叶变换红外光谱（FTIR）、粉末x射线衍射（XRD）和扫描电子显微镜（SEM）和能量色散x射线分析（EDAX）等各种技术，分析了Tb³+离子在氧化锆结构中的掺入以及对材料性能的影响。采用紫外可见光谱（UV-Vis）、XRD、原子力显微镜（AFM）、SEM-EDAX和Micro-CT扫描对TiN涂层进行了表征。结果表明，涂层复合材料的孔隙率显著降低。MG-63细胞在25 ~ 500µg/ml浓度下的体外生物相容性研究表明，tin包覆复合材料在250µg/ml浓度下是无毒的。力学性能和生物性能证实了tin包覆TbSZ复合材料的增强性能。该研究表明，tin涂层TbSZ具有良好的生物力学性能，是一种很有前途的种植体材料。

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引用次数: 0

Artificial Intelligence-Based Applications in Perovskite Photovoltaic Cells 人工智能在钙钛矿光伏电池中的应用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-11 DOI: 10.1016/j.chphi.2025.100988

Usman Mohammed Saidu , Monika Srivastava , Abubakar Sadiq Umar , Serguei V. Savilov , Markas Diantoro

Perovskites have proved themselves to be the champion material in terms of producing highly efficient solar cells. But due to their instability in ambient condition and toxicity of lead the commercialization of perovskite solar cells has not possible till date. The usage of Artificial Intelligence and Machine learning in photovoltaics have paved new ways which leads to formation of new perovskite compositions and materials, optimized deposition techniques and also the predicted performance of the device. A descriptive review of the research in optimization of the perovskites for its application in solar cells and the various Artificial Intelligence and machine learning models used for these prediction studies has been described here.

钙钛矿已被证明是生产高效太阳能电池的首选材料。但由于其在环境条件下的不稳定性和铅的毒性，钙钛矿太阳能电池的商业化迄今尚未实现。人工智能和机器学习在光伏发电中的应用为形成新的钙钛矿成分和材料、优化沉积技术以及预测设备性能铺平了新的道路。本文描述了钙钛矿在太阳能电池中应用的优化研究以及用于这些预测研究的各种人工智能和机器学习模型。

引用次数: 0

In Silico Design of Isoindolinone-Hydrazide Hybrid Compounds as Antiplasmodium Through Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Calculation 基于分子对接、分子动力学模拟和MM-PBSA计算的抗疟原虫异吲哚酮-肼杂化化合物的硅晶设计

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-12 DOI: 10.1016/j.chphi.2025.100990

Herlina Rasyid , Muhammad Idham Darussalam Mardjan , Maulidan Firdaus , Nur Asmi , Bahrun Bahrun

Malaria remains a major global health issue due to the emergence of drug-resistant Plasmodium falciparum. The discovery of new compounds targeting essential enzymes such as P. falciparum lactate dehydrogenase (PfLDH) and P. falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) is a potential strategy for the development of antimalarials. In this study, 30 Isoindolinone-Hydrazide hybrid compounds were designed and evaluated using in silico molecular docking, molecular dynamics simulations, and MM-PBSA analysis. The molecular docking showed that all compounds exhibited stronger interactions than the native ligands of each protein. In PfLDH, the top three compounds (1e, 1l, and 1t) showed binding energies ranging from -8.3 to -8.6 kcal/mol, more favorable than the native ligand (-5.7 kcal/mol). In PfDHFR-TS, compounds 1k and 1l have the best affinity with binding energies of -11.1 and -10.8 kcal/mol, better than the native ligand (-8.1 kcal/mol). Molecular dynamics simulations indicate that the 1l-PfLDH and 1k-PfDHFR-TS complex provides the best stability of protein interactions and structure, characterized by low Rg values, minimal RMSD fluctuations, and stable RMSF patterns in key residues. Physicochemical analysis confirms that all compounds comply with Lipinski's rules, supporting their candidacy as drug-like molecules.

Conclusions

This computational investigation identifies Isoindolinone-Hydrazide hybrids, particularly compounds 1l (for PfLDH) and 1k (for PfDHFR-TS), as promising in silico antimalarial inhibitor candidates. These findings provide a theoretical basis for future experimental validation to confirm their predicted antiplasmodial potential.

由于耐药恶性疟原虫的出现，疟疾仍然是一个主要的全球健康问题。发现针对恶性疟原虫乳酸脱氢酶（PfLDH）和恶性疟原虫二氢叶酸还原酶-胸苷酸合成酶（PfDHFR-TS）等必需酶的新化合物是开发抗疟药物的潜在策略。本研究设计了30个异吲哚啉-肼杂化化合物，并利用硅分子对接、分子动力学模拟和MM-PBSA分析对其进行了评价。分子对接表明，所有化合物都表现出比每种蛋白质的天然配体更强的相互作用。在PfLDH中，前3位化合物（1e、1l和1t）的结合能在-8.3 ~ -8.6 kcal/mol之间，比天然配体（-5.7 kcal/mol）更有利。在PfDHFR-TS中，化合物1k和1l的亲和力最佳，结合能分别为-11.1和-10.8 kcal/mol，优于天然配体（-8.1 kcal/mol）。分子动力学模拟表明，1l-PfLDH和1k-PfDHFR-TS复合物具有较低的Rg值、最小的RMSD波动和稳定的关键残基RMSF模式，具有最佳的蛋白相互作用和结构稳定性。物理化学分析证实，所有化合物都符合利平斯基的规则，支持它们作为类药物分子的候选资格。本计算研究确定了异吲哚啉-肼杂合体，特别是化合物1l（用于pffldh）和1k（用于PfDHFR-TS），是有希望的硅抗疟疾抑制剂候选物。这些发现为未来的实验验证提供了理论基础，以证实其预测的抗疟原虫潜力。

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引用次数: 0

Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage 章鱼胺类神经递质与BN纳米笼相互作用的理论研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-11 DOI: 10.1016/j.chphi.2025.100989

Tarun Yadav , Ehsan Shakerzadeh , Vetrivelan Vaithiyanathan , Vaibhav Jaiswal , Dileep Kumar Gupta , Anchit Modi , Pradeep Kumar

The present investigation addresses the adsorptive response of octopamine neurotransmitter onto the surface of B₁₂N₁₂ nanocage with density functional theory (DFT) at B3LYP/6–311G(d,p) level of theory. Accordingly, the adsorption behaviour and electronic properties such as HOMO and LUMO energies, chemical potential, Fermi energy, and work function have been explored. The calculations consequences three possible configuration of octopamine@B₁₂N₁₂ nanohybrid offering configuration-(a) as the most favourable configuration with the adsorption energy value of -33.52 kcal/mol. The natural bond orbital (NBO) assessment revealed a charge transfer of 0.382

| e |

from octopamine to B₁₂N₁₂ nanocage, indicating the charge transfer direction from drug to cage. Also, the energy gap of considered nanocage shows reduction by 14% upon interaction with octopamine neurotransmitter. The influence of aqueous medium on the adsorption energy and electronic properties have been also considered.

本研究采用密度泛函理论（DFT）在B3LYP/ 6-311G （d,p）理论水平上研究了章鱼胺类神经递质在B12N12纳米笼表面的吸附反应。据此，研究了吸附行为和电子性质，如HOMO和LUMO能、化学势、费米能和功函数。计算得出octopamine@B12N12纳米杂化物的三种可能构型，其中构型-(a)为最优构型，吸附能值为-33.52 kcal/mol。自然键轨道（NBO）评价显示，章鱼胺向纳米笼的电荷转移量为0.382|e|，表明了药物向纳米笼的电荷转移方向。此外，与章鱼胺神经递质相互作用后，所考虑的纳米笼的能量缺口减少了14%。同时考虑了水介质对吸附能和电子性能的影响。

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引用次数: 0

Starch/PVA electrospun nanoscaffolds loaded with ultrasonic-assisted green-synthesis of CuO nanoparticles from marine macroalgae (Gracilaria corticata) extract: Cytotoxicity and antioxidant analysis 超声辅助绿色-淀粉/PVA静电纺丝纳米支架-海洋巨藻（Gracilaria corticata）提取物纳米氧化铜合成：细胞毒性和抗氧化分析

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2026-01-30 DOI: 10.1016/j.chphi.2026.101018

Aksitha Sakthiraj , Sivaramakrishnan R , Suresh Subramaniyam , Gopalakrishnan Velliyur Kanniappan , Vijayalakshmi Pandurangan , Selvaraj Jayaraman , Vinoth Kumar Dhayalan , Monica Mironescu , Ion Dan Mironescu , Chella Perumal Palanisamy

A sustainable strategy was developed for the fabrication of starch/polyvinyl alcohol (PVA) electrospun nanoscaffolds loaded with copper oxide (CuO) nanoparticles synthesized via an ultrasonic-assisted green route using Gracilaria corticata extract. Ultrasonication enhanced phytochemical availability, enabling the formation of phase-pure, nanocrystalline CuO with effective stabilization. The resulting nanoparticles were uniformly incorporated into starch/PVA nanofibers, yielding smooth, bead-free scaffolds with improved thermal stability. In vitro studies using 3T3-L1 fibroblasts demonstrated excellent cytocompatibility, with enhanced metabolic activity relative to controls. The nanoscaffolds also exhibited superior antioxidant activity in DPPH, nitric oxide, and superoxide assays compared to CuO nanoparticles or algal extract alone, indicating a synergistic effect between the biopolymer matrix and CuO nanofillers. This work highlights the novelty of combining ultrasonic-assisted algal green synthesis with electrospun biopolymer scaffolds to obtain a multifunctional, cytocompatible nanocomposite with promising antioxidant properties for future biomedical material development.

研究了一种可持续的淀粉/聚乙烯醇（PVA）负载氧化铜（CuO）纳米支架的制备策略。超声波增强了植物化学的有效性，使相纯的纳米晶氧化铜的形成具有有效的稳定性。得到的纳米颗粒被均匀地掺入淀粉/聚乙烯醇纳米纤维中，得到光滑、无珠的支架，并提高了热稳定性。使用3T3-L1成纤维细胞的体外研究显示出良好的细胞相容性，相对于对照组具有增强的代谢活性。与CuO纳米颗粒或藻类提取物相比，纳米支架在DPPH、一氧化氮和超氧化物检测中也表现出更强的抗氧化活性，这表明生物聚合物基质和CuO纳米填料之间存在协同效应。这项工作强调了将超声波辅助藻绿合成与电纺丝生物聚合物支架相结合的新颖性，以获得多功能，细胞相容的纳米复合材料，具有良好的抗氧化性能，可用于未来生物医学材料的开发。

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引用次数: 0

A CN/MO heterojunction with high stability for efficient environmental pollution removal 高稳定性的CN/MO异质结，高效去除环境污染

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-06-01 Epub Date: 2025-12-04 DOI: 10.1016/j.chphi.2025.100987

Yanan Liu , Ji Zheng , Long Bao , Yuke Qi , Qian Zhang , Zhongpeng Wang

Photocatalytic is a promising technology for pollutants treatment, however, the practical application is still hindered by the lack of efficient photocatalysts. Herein, a novel Z-scheme g-C₃N₄/MoO₃ (CN/MO) heterojunction photocatalyst was designed via in-situ calcination method for efficient degrading methylene blue (MB). The introduction of CN can greatly improve the light absorption capacity and accelerate the migration and separation efficiency of photoinduced e^--h⁺ pairs, showing a significant enhancement in photocatalytic activity. Upon visible light irradiation, the optimal CN/MO composites exhibited superior MB removal efficiency (95 % within 25 min), which is 2.0 times and 3.3 times greater than those of pure CN and MO. In addition, the CN/MO composites showed excellent recycling stability. The radical experiments unveiled that the •OH, O₂˙⁻ and h⁺ play major roles in MB removal, then a Z-scheme degradation mechanism was proposed. This work provided new insights into the design of more efficient photocatalysts for environmental degradation applications.

光催化是一种很有前途的污染物处理技术，但由于缺乏高效的光催化剂，其实际应用仍然受到阻碍。本文采用原位煅烧法设计了一种新型的Z-scheme g-C3N4/MoO3 （CN/MO）异质结光催化剂，用于高效降解亚甲基蓝（MB）。CN的引入大大提高了光吸收能力，加速了光诱导e—h+对的迁移和分离效率，光催化活性显著增强。在可见光照射下，优化后的CN/MO复合材料对MB的去除率在25 min内达到95%，分别是纯CN和纯MO的2.0倍和3.3倍，并且具有良好的回收稳定性。自由基实验结果表明，•OH、O2˙−和h+在MB的去除中起主要作用，并提出了一种Z-scheme降解机制。这项工作为设计更有效的光催化剂用于环境降解提供了新的见解。

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