Inorganic Chemistry Communications最新文献_第4页

Preparation of multifunctional carbon dots for targeted antitumor therapy based on ferulic acid and folic acid 阿魏酸和叶酸靶向抗肿瘤多功能碳点的制备

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-02-11 DOI: 10.1016/j.inoche.2026.116274

Rui Hu , Lin Hou , He Zuo , Yuying Han , Xingyu Hou , Lixin Ding

Carbon dots have demonstrated superior biocompatibility and lower toxicity compared to traditional anticancer drugs in many studies. Given that folate receptor (FR) is a well-established target for cancer therapy and is extensively expressed in various cancer cells, we developed a multifunctional carbon dot using ferulic acid (FEA) and folic acid (FA) as precursors. This design aims to enable the conjugation of FA with FR, thereby achieving tumor-targeted therapy and imaging. We validated the targeted therapeutic efficacy of mFF-CDs on FR-overexpressing HeLa cells through cell viability assays, permeabilization assays, and scratch assays. Furthermore, mFF-CDs effectively inhibited tumor growth in HeLa xenograft mouse models and enabled in vivo imaging. These findings not only contribute to tumor diagnosis but also offer innovative strategies for targeted tumor therapy. Overall, this strategy is expected to overcome the shortcomings of traditional chemotherapy drugs, and promote the development of clinical anti-tumor treatment.

与传统抗癌药物相比，碳点在许多研究中显示出优越的生物相容性和较低的毒性。鉴于叶酸受体（folate receptor， FR）是一种公认的癌症治疗靶点，并在多种癌细胞中广泛表达，我们以阿威酸（FEA）和叶酸（FA）为前体，开发了一种多功能碳点。本设计旨在使FA与FR结合，从而实现肿瘤靶向治疗和成像。我们通过细胞活力测定、通透性测定和划痕试验验证了mFF-CDs对fr过表达的HeLa细胞的靶向治疗效果。此外，mFF-CDs有效地抑制了HeLa异种移植小鼠模型中的肿瘤生长，并使体内成像成为可能。这些发现不仅有助于肿瘤的诊断，而且为肿瘤靶向治疗提供了创新的策略。总体而言，该策略有望克服传统化疗药物的不足，促进临床抗肿瘤治疗的发展。

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引用次数: 0

Multifunctional Ni(II) coordination architecture: A unified approach to catalysis, energy storage, and fluorescent sensing 多功能Ni（II）配位结构：催化、能量存储和荧光传感的统一方法

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-01-09 DOI: 10.1016/j.inoche.2026.116154

Kaviya Rajendran , Sangeedha Appusamy , Raymond J. Butcher , A. Pushpaveni , Sivakumar Sengodan , Ponnusamy Kanchana

A novel nickel(II) coordination complex, aqua-(methyl hydrazinecarboxylate)-[pyridine-2,6-dicarboxylato]‑nickel [Ni(C₇H₃NO₄)(C₂H₆N₂O₂)(H₂O)], designated as NiPDMCZ, was successfully synthesized. The structural and physicochemical features of NiPDMCZ were comprehensively characterized using UV–Visible (UV-Vis) spectroscopy, FTIR spectroscopy, mass spectrometry, TG–DTA analysis, single-crystal X-ray diffraction (S-XRD), powder X-ray diffraction (P-XRD), and Hirshfeld surface analysis. The NiPDMCZ complex belongs to the monoclinic crystal system with a Cc space group containing eight formula units (Z = 8), where the Ni(II) center manifests a distinct distorted octahedral geometry. The NiPDMCZ complex possesses a narrow HOMO–LUMO gap of 1.0888 eV, reflecting its pronounced electronic reactivity. The electrochemical behavior of NiPDMCZ was examined by employing it as an electrode material in an aqueous 3 M KOH electrolyte for supercapacitor applications. The electrode exhibited an impressive specific capacitance (409 F g⁻¹) at 1 A g⁻¹ of applied current density, accompanied by high energy (136.2 Wh kg⁻¹) and power (27.8 kW kg⁻¹) densities with 92% capacitance retention in 1000 cycles. Furthermore, the catalytic activity of the complex was examined for the reduction of picric acid in aqueous medium using NaBH₄ as the reducing agent, achieving complete reduction within 24 min under ambient conditions. In addition, NiPDMCZ functioned as a highly sensitive fluorescent “turn-off” chemosensor for the selective detection of L-cysteine (L-Cys), exhibiting a Stern–Volmer quenching constant of 4.3 × 10⁴ M⁻¹, indicative of a strong quenching interaction. Overall, the NiPDMCZ complex demonstrates significant promise in energy storage, catalytic reduction of environmental pollutants, and fluorescent sensing of biomolecules, positioning it as a valuable candidate for advanced materials and sustainable technological applications.

成功地合成了一种新型的镍（II）配合物水-（甲基肼羧酸盐）-[吡啶-2,6-二羧酸盐]-镍[Ni（C₇H₃NO₄）（C₂H₆N₂O₂）（H₂O）]，命名为NiPDMCZ。采用紫外-可见（UV-Vis）光谱、FTIR光谱、质谱、TG-DTA分析、单晶x射线衍射（S-XRD）、粉末x射线衍射（P-XRD）和Hirshfeld表面分析等手段对NiPDMCZ的结构和物理化学特征进行了全面表征。NiPDMCZ配合物属于单斜晶系，其Cc空间群包含8个公式单元（Z = 8），其中Ni（II）中心表现出明显的畸变八面体几何形状。NiPDMCZ配合物具有1.0888 eV的窄HOMO-LUMO隙，反映了其明显的电子反应性。以NiPDMCZ为电极材料，在3 M KOH水溶液中研究了NiPDMCZ在超级电容器中的电化学性能。该电极在施加电流密度为1 A g−1时具有令人印象深刻的比电容（409 F g−1），伴随着高能量（136.2 Wh kg−1）和功率（27.8 kW kg−1）密度，在1000次循环中具有92%的电容保持率。此外，以NaBH₄为还原剂考察了该配合物在水溶液中还原苦味酸的催化活性，在正常条件下可在24 min内实现完全还原。此外，NiPDMCZ作为一种高灵敏度的荧光“关闭”化学传感器，用于选择性检测l -半胱氨酸（L-Cys），显示出Stern-Volmer猝灭常数为4.3 × 104 M−1，表明强猝灭相互作用。总的来说，NiPDMCZ复合物在能量存储、环境污染物的催化还原和生物分子的荧光传感方面具有重要的前景，将其定位为先进材料和可持续技术应用的有价值的候选者。

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引用次数: 0

Interfacial electric field-driven S-scheme photocatalysis in CdO/g-C3N4 for enhanced charge separation and pollutant degradation 界面电场驱动s -方案光催化CdO/g-C3N4增强电荷分离和污染物降解

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-01-25 DOI: 10.1016/j.inoche.2026.116232

Sami A. Al-Hussain , Ashraf A. Mohamed , Arafat Toghan , Mohamed A. Ahmed , Mohamed Farag , Hoda A. Ahmed , Moayad M. Khashoqji , Mahmoud Adel

This work presents the rational design of a direct S-scheme heterojunction, fabricated by ultrasonically decorating exfoliated g-C₃N₄ nanosheets with CdO nanoparticles. Comprehensive characterization (XRD, TEM, FTIR, XPS) verified the successful synthesis, controlled CdO crystallite size, and the critical formation of intimate interfacial CdN bonds. The composite's performance is significantly amplified by synergistic adsorption mechanisms, including π–π stacking H-bonding, coordinate bonding, and electrostatic interactions, which preconcentrate pollutant molecules at the active sites to directly facilitate the subsequent degradation. The optimized photocatalyst exhibits dramatically boosted performance, achieving a pseudo-first-order rate constant of 0.0181 min⁻¹ for tetracycline (TC) degradation, which is 4.2 times greater than that of pristine g-C₃N₄. Crucially, it demonstrates robust practical utility by effectively degrading TC in the presence of common aquatic interferents, such as inorganic ions and humic acid; its efficacy is further amplified by the synergistic addition of H₂O₂ as an electron scavenger. A concerted mechanistic investigation provides definitive evidence for the S-scheme pathway: Mott–Schottky and DRS analyses established the requisite band alignment, while XPS revealed a negative binding energy shift in g-C₃N₄, directly proving electron transfer and the creation of an internal electric field (IEF). Consequently, photoelectrochemical and photoluminescence studies demonstrated profoundly enhanced charge separation efficiency and near-complete quenching of radiative recombination. Radical trapping experiments identified •O₂⁻ as the primary active species, validating the proposed S-scheme charge transfer mechanism.

本文提出了一种直接s型异质结的合理设计，该异质结是用CdO纳米颗粒超声修饰剥离的g-C₃N₄纳米片制备的。综合表征（XRD， TEM， FTIR， XPS）验证了合成成功，控制了CdO的晶粒尺寸，并临界形成了CdN的亲密界面键。通过协同吸附机制，包括π -π堆叠h键、配位键和静电相互作用，使污染物分子预先集中在活性位点，直接促进随后的降解，显著增强了复合材料的性能。优化后的光催化剂表现出显著提高的性能，实现了四环素（TC）降解的伪一阶速率常数为0.0181 min−1，是原始g-C₃N₄的4.2倍。至关重要的是，它通过在常见的水生干扰物（如无机离子和腐植酸）存在下有效降解TC，证明了强大的实用价值；它的功效进一步扩大了协同添加的氢氧作为电子清除剂。一项协调一致的机制研究为s方案途径提供了明确的证据：Mott-Schottky和DRS分析建立了必要的能带对准，而XPS揭示了g-C₃N₄的负结合能转移，直接证明了电子转移和内部电场（IEF）的产生。因此，光电化学和光致发光研究表明，电荷分离效率大大提高，辐射复合几乎完全猝灭。自由基捕获实验发现•O₂−是主要的活性物质，验证了s方案电荷转移机制。

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引用次数: 0

Synthesis and functionalization of porous Cu (II)-tricarboxylate metal-organic framework for storage and stable delivery of celecoxib 多孔Cu (II)-三羧酸盐金属-有机骨架的合成与功能化，用于塞来昔布的储存和稳定递送

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-02-08 DOI: 10.1016/j.inoche.2026.116317

Sunday J. Olatunji , Peter A. Ajibade , Allen T. Gordon , Adeniyi S. Ogunlaja , Hadley S. Clayton , Adedibu C. Tella

Celecoxib is a nonsteroidal anti-inflammatory drug used to reduce pain and inflammation caused by conditions such as arthritis, ankylosing spondylitis and menstrual pain. To enhance its effectiveness and reduce the likelihood of side effects, it is essential to create drug delivery systems designed for better controlled release. We herein report the synthesis of [Cu₃(btc)₂] using the solvent-based method and characterized using BET, CHN, FT-IR, PXRD, SEM, TEM & TGA. [Cu₃(btc)₂] commonly referred to as HKUST-1/MOF-199 is among the first stable MOFs identified, boasting an exceptionally high surface area. After characterization, the synthesized [Cu₃(btc)₂] was modified by introducing ED into the framworks to form [Cu₃(btc)₂]-ED which was characterized by BET, EDX, FT-IR, PXRD, SEM, TEM and TGA. The two porous Cu-MOFs prepared in this study were used for storage and stable delivery of Celecoxib for the first time. The storage capacities of [Cu₃(btc)₂] and [Cu₃(btc)₂]-ED were 680.15 mg/g and 504.22 mg/g respectively, which also demonstrates effective and controlled drug delivery properties. The results indicate that the storage capacity of [Cu₃(btc)₂] is higher than that of [Cu₃(btc)₂]-ED, which could be attributed to its high pore volume and large surface area. The pharmacokinetics of the two Cu-MOFs show that Celecoxib was fully delivered after 48 h. Molecular docking shows that celecoxib binds strongly to [Cu₃(btc)₂] via π–π stacking and Cu-centered interactions, while binding in [Cu₃(btc)₂]–ED is dominated by hydrogen bonding and aromatic contacts. The findings from this research present a novel opportunity for [Cu₃(btc)₂] and [Cu₃(btc)₂]-ED to serve as a potential platform for Celecoxib storage and stable delivery.

塞来昔布是一种非甾体抗炎药，用于减轻关节炎、强直性脊柱炎和经期疼痛等疾病引起的疼痛和炎症。为了提高其有效性并减少副作用的可能性，必须创建设计为更好地控制释放的药物传递系统。本文报道了以溶剂为基础合成[Cu3(btc)2]的方法，并利用BET、CHN、FT-IR、PXRD、SEM、TEM和TGA对其进行了表征。[Cu3(btc)2]通常被称为HKUST-1/MOF-199，是首批确定的稳定mof之一，具有极高的表面积。表征完成后，将合成的[Cu3(btc)2]通过在骨架中引入ED进行修饰，形成[Cu3(btc)2]-ED，并用BET、EDX、FT-IR、PXRD、SEM、TEM和TGA对其进行了表征。本研究首次将制备的两种多孔Cu-MOFs用于塞来昔布的储存和稳定递送。[Cu3(btc)2]和[Cu3(btc)2]-ED的储药量分别为680.15 mg/g和504.22 mg/g，具有有效和可控的给药性能。结果表明，[Cu3(btc)2]的存储容量高于[Cu3(btc)2]-ED，这可能与[Cu3(btc)2]-ED的高孔体积和大表面积有关。两种cu - mof的药代动力学表明，塞来昔布在48 h后被完全递送。分子对接表明，塞来昔布通过π -π堆叠和cu中心相互作用与[Cu3(btc)2]强结合，而在[Cu3(btc)2] -ED上的结合主要是氢键和芳香接触。这项研究的发现为[Cu3(btc)2]和[Cu3(btc)2]-ED提供了一个新的机会，可以作为塞来昔布储存和稳定递送的潜在平台。

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引用次数: 0

Sulfur-doped g-C3N4/CdS composite photocatalyst with a Z-scheme heterojunction for enhancing photocatalytic performance 具有z型异质结的硫掺杂g-C3N4/CdS复合光催化剂提高光催化性能

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-02-11 DOI: 10.1016/j.inoche.2026.116331

Mingxia Tian , Yongshuo Wang , Boqian Xu , Yu Xiong , Yihao Wei , Hui Bai , Lili Huang , Jianhui Jiang

The development of efficient and environmentally friendly photocatalysts for remediating wastewater contaminated with organic dyes and antibiotics is an important objective. Herein, we report S-g-C₃N₄/CdS, a cost-effective, efficient, stable, and environmentally friendly composite with a Z-scheme heterojunction. The prepared S-g-C₃N₄/CdS composite photocatalyst exhibited a removal efficiency of 94% for methylene blue within 70 min under visible light, which is six times that of g-C₃N₄ and 3.7 times that of CdS. Moreover, it exhibited an efficiency of 85% for the removal of tetracycline hydrochloride, which is 6.5 times that of g-C₃N₄ and 1.8 times that of CdS. The enhanced photocatalytic activity was attributable to the establishment of a Z-scheme heterojunction that promoted effective carrier separation and enhanced optical properties. The formation of the S-g-C₃N₄/CdS Z-type heterojunction was determined through various characterisations such as scanning electron microscopy, transmission electron microscopy, photoluminescence, ultraviolet–visible spectroscopy, and Mott–Schottky analyses. Moreover, the photocatalysis mechanism involved superoxide radicals (•O₂⁻) that played a crucial role in degrading methylene blue and tetracycline. In addition, cycling experiments revealed that the S-g-C₃N₄/CdS composite was highly stable. Overall, this study provides a new method for the development of green and environmentally friendly catalysts that can be used to degrade organic dyes and antibiotics in wastewater.

开发高效、环保的光催化剂来修复被有机染料和抗生素污染的废水是一个重要的目标。在此，我们报告了S-g-C3N4/CdS，一种具有Z-scheme异质结的经济，高效，稳定和环保的复合材料。制备的S-g-C3N4/CdS复合光催化剂在可见光下对亚甲基蓝的去除率在70 min内达到94%，是g-C3N4的6倍，是CdS的3.7倍。对盐酸四环素的去除率为85%，是g-C3N4的6.5倍，是CdS的1.8倍。增强的光催化活性是由于建立了z型异质结，促进了有效的载流子分离和增强了光学性能。S-g-C3N4/CdS z型异质结的形成是通过扫描电镜、透射电镜、光致发光、紫外可见光谱和莫特-肖特基分析等多种表征来确定的。此外，光催化机制涉及超氧自由基（•O2−），它在降解亚甲基蓝和四环素中起关键作用。循环实验表明，S-g-C3N4/CdS复合材料具有较高的稳定性。综上所述，本研究为开发绿色环保催化剂降解废水中的有机染料和抗生素提供了新的途径。

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引用次数: 0

The synthesis and catalytic performance of x-HEA/ZnO composites derived from x-HEA/ZIF-8 由x-HEA/ZIF-8衍生的x-HEA/ZnO复合材料的合成及其催化性能

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-02-04 DOI: 10.1016/j.inoche.2026.116284

Yikang Zhao , Wang Li , Wenbing Yan , Xiaodong Cui , Zhe Chen , Wen Yang

High-entropy alloys (HEAs) exhibit excellent catalytic activity owing to their multi-component synergistic effect, which enables the construction of abundant active sites and effective regulation of electronic structures. Agglomeration and poor colloidal stability significantly limit the performance of bare HEA nanoparticles. Their integration with a support material effectively addresses these drawbacks. In this study, a series of x-HEA/ZnO catalysts were prepared via a heat treatment strategy, ZIF-8 was first employed as the support for coating HEA nanoparticles, followed by thermal treatment of the HEA-coated ZIF-8 precursor (during which ZIF-8 was converted to ZnO) with the HEAs coating content adjusted. The morphology and crystal structure of the as-prepared catalysts were systematically characterized by SEM, TEM, and XRD. Characterization results revealed that the HEAs were uniformly dispersed in ZIF-8. After heat treatment, the resulting x-HEA/ZnO catalyst series maintained a stable structure. The catalytic performance was evaluated by the reduction reaction of 4-nitrophenol (4-NP) as a model reaction. It was found that when the HEA loading was 5 ml, the corresponding catalyst exhibited outstanding catalytic activity, the complete reduction of 4-NP could be achieved within 30 s, with a rate coefficient (k) of 8.7 min⁻¹.

高熵合金（High-entropy alloys, HEAs）由于具有多组分协同效应，能够构建丰富的活性位点并有效调节电子结构，从而表现出优异的催化活性。团聚和胶体稳定性差严重限制了裸HEA纳米颗粒的性能。它们与支持材料的集成有效地解决了这些缺点。本研究通过热处理策略制备了一系列x-HEA/ZnO催化剂，首先将ZIF-8作为HEA纳米颗粒的载体，然后对HEA包覆的ZIF-8前驱体进行热处理（将ZIF-8转化为ZnO），调整HEAs包覆量。采用SEM、TEM和XRD对催化剂的形貌和晶体结构进行了系统表征。表征结果表明，HEAs在ZIF-8中分布均匀。经过热处理，得到的x-HEA/ZnO系列催化剂保持了稳定的结构。以4-硝基苯酚（4-NP）的还原反应为模型反应，评价了催化性能。结果表明，当HEA负载为5 ml时，相应的催化剂表现出优异的催化活性，4-NP可在30 s内完全还原，速率系数(k)为8.7 min−1。

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引用次数: 0

Rational design of a Z-scheme RGO/CoFe₂O₄/Ag–AgBr heterostructure for high-efficiency visible-light-assisted photodegradation of cetirizine in simulated wastewater and antibacterial activity 合理设计RGO/CoFe₂O₄/ Ag-AgBr异质结构对模拟废水中西替利嗪的高效可见光辅助光降解及其抗菌活性

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-02-04 DOI: 10.1016/j.inoche.2026.116279

Manpreet Kaur , Arush Sharma , Ajay Kumar , Manickam Selvaraj , Mohammed A. Assiri , Sourav Gautam

This work reports a novel Z-scheme RGO/CoFe₂O₄/Ag–AgBr photocatalyst designed for dual applications in pharmaceutical pollutant degradation and antibacterial role, addressing key challenges in sustainable water treatment. The rational integration of conductive RGO, magnetic CoFe₂O₄, and Ag–AgBr enables efficient visible-light harvesting, interfacial charge separation, and preserved redox activity. The composite was thoroughly characterized using FTIR, XRD, SEM, TEM, and XPS, confirming its successful fabrication and structural stability. The composite exhibits a narrow band gap of 2.26 eV and demonstrates superior suppression of charge-carrier recombination. Consequently, the photocatalyst achieved a high cetirizine degradation efficiency of 93.36% within 1 h. Band-structure and radical-scavenging studies supported a Z-scheme charge-transfer mechanism, with hydroxyl radicals (•OH) identified as the primary species responsible for pollutant breakdown. The photocatalyst performed optimally at pH 6, while humic acid concentrations below 2 ppm showed minimal impact on efficiency. LC–HR–MS analysis validated effective degradation and mineralization, allowing the proposal of a plausible reaction pathway. In addition, the composite exhibited strong antibacterial activity against Bacillus subtilis, Staphylococcus aureus, Escherichia coli, and Salmonella typhi. Overall, the multifunctional RGO/CoFe₂O₄/Ag–AgBr nanocomposite shows excellent potential for sustainable water treatment through simultaneous chemical pollutant removal and microbial control.

本文报道了一种新型的Z-scheme RGO/CoFe₂O₄/ Ag-AgBr光催化剂，设计用于药物污染物降解和抗菌双重应用，解决了可持续水处理的关键挑战。导电RGO、磁性CoFe₂O₄和Ag-AgBr的合理整合可以实现高效的可见光捕获、界面电荷分离和保持氧化还原活性。利用FTIR、XRD、SEM、TEM和XPS对复合材料进行了全面表征，证实了其制备成功和结构稳定。该复合材料具有2.26 eV的窄带隙，对载流子复合有较好的抑制作用。因此，该光催化剂在1小时内实现了93.36%的高西替利嗪降解效率。能带结构和自由基清除研究支持Z-scheme电荷转移机制，羟基自由基（•OH）被确定为污染物分解的主要物质。当pH值为6时，光催化剂的性能最佳，而当腐植酸浓度低于2 ppm时，对光催化剂的效率影响最小。LC-HR-MS分析证实了有效的降解和矿化，允许提出一个合理的反应途径。此外，该复合材料对枯草芽孢杆菌、金黄色葡萄球菌、大肠杆菌和伤寒沙门氏菌均有较强的抗菌活性。综上所述，多功能RGO/CoFe₂O₄/ Ag-AgBr纳米复合材料通过同时去除化学污染物和控制微生物，在可持续水处理方面具有良好的潜力。

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引用次数: 0

Enhancing the electrocatalytic oxygen reduction reaction via pyridine in cobalt porphyrins 吡啶增强钴卟啉电催化氧还原反应

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-02-11 DOI: 10.1016/j.inoche.2026.116298

Xiaocai Zhu , Yonghong Mou , Tao Liu , Xinyue Li , Zuozhong Liang , Rui Cao

The expensive and scarce precious metal catalysts required for the cathodic oxygen reduction reaction (ORR) in H₂-O₂ proton exchange membrane fuel cells severely limit their large-scale application. Inspired from nature, design and developing metal porphyrins is a very attractive solution. However, the activity and selectivity of metal porphyrins still need to be improved. During the ORR process of metal porphyrins, the breaking of OO bond to form M-oxo species, is crucial. Hence, the ease of forming M-oxo species determines the selectivity of ORR. Early transition metals, such as Mn and Fe, readily form M-oxo species, favoring the 4e⁻ pathway. In contrast, late transition metals have difficulty forming M-oxo species, making the catalytic cleavage of OO bond less likely and thus favoring the 2e⁻ pathway. Given that Co-oxo species possess suitable stability and reactivity, mononuclear Co centers can theoretically catalyze both 2e⁻ and 4e⁻ ORR, with the selectivity largely dependent on the electronic structure of Co and its surrounding environment. In this work, we designed Co porphyrin 2 with a pyridyl group, Co porphyrin 1 with a chlorine atom connected to the single adjacent nitrogen atom of pyridyl group, and Co porphyrin 3 without a pyridyl group to study the influence of pyridyl group on electrocatalytic ORR under acidic conditions. Experimental results demonstrate that pyridyl significantly enhances ORR activity and selectivity. Upon the addition of trifluoroacetic acid at the same concentration in homogeneous catalysis, the catalytic current of 2 was 1.8 times of Co porphyrin 1 and 4.5 times of Co porphyrin 3, with an earlier onset potential and higher turnover frequency (TOF) value. When loaded onto multiwalled carbon nanotubes (CNTs) under acidic conditions, the half-wave potentials (E_1/2) of 1@CNT, 2@CNT, and 3@CNT were 0.53 V, 0.57 V, and 0.46 V (versus reversible hydrogen electrode, vs RHE), respectively, with electron transfer numbers of 3.37, 3.80, and 3.16. This work reveals the critical importance of pyridyl group in improving the electrocatalytic ORR performance.

H2-O2质子交换膜燃料电池阴极氧还原反应（ORR）所需的贵金属催化剂昂贵而稀缺，严重限制了其大规模应用。灵感来自大自然，设计和开发金属卟啉是一个非常有吸引力的解决方案。然而，金属卟啉的活性和选择性仍有待提高。在金属卟啉的ORR过程中，o键断裂形成m -氧基团是至关重要的。因此，m -氧的形成难易程度决定了ORR的选择性。早期过渡金属，如Mn和Fe，容易形成M-oxo，有利于4e -途径。相比之下，晚期过渡金属很难形成m -氧，这使得OO键的催化裂解可能性较小，从而有利于2e -途径。考虑到Co-oxo具有良好的稳定性和反应活性，理论上单核Co中心可以同时催化2e -和4e - ORR，其选择性很大程度上取决于Co的电子结构及其周围环境。本文设计了含吡啶基的Co卟啉2、含氯的Co卟啉1和不含吡啶基的Co卟啉3，研究了酸性条件下吡啶基对电催化ORR的影响。实验结果表明，吡啶可显著提高ORR活性和选择性。均相催化中加入相同浓度的三氟乙酸后，2的催化电流是Co卟啉1的1.8倍，是Co卟啉3的4.5倍，且起效电位更早，TOF值更高。当在酸性条件下负载到多壁碳纳米管（CNTs）上时，1@CNT、2@CNT和3@CNT的半波电位（E1/2）分别为0.53 V、0.57 V和0.46 V（相对于可逆氢电极vs RHE），电子转移数分别为3.37、3.80和3.16。这项工作揭示了吡啶基对提高电催化ORR性能的重要性。

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引用次数: 0

Eco-friendly synthesis of silver nanoparticles from Camellia Chrysantha (Hu) Tuyama with potential anti-COVID application: Exploration via computational and experimental methods 具有抗covid - 19应用潜力的山茶纳米银的生态合成：通过计算和实验方法的探索

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-01-14 DOI: 10.1016/j.inoche.2026.116196

Truong Tan Trung , Tran Dinh Loc , Nguyen Thanh Si , Nguyen Thanh Cong , Vo Van Lenh , Phuong-Thao Do , Pham Tran Nguyen Nguyen , Khuong Quoc Vo

Camellia Chrysantha (Hu) Tuyama (CCT) is a valuable medicinal herb containing bioactive compounds with inhibitory activities against 3CLpro/Mpro of COVID-19. In this study, silver nanoparticles (AgNPs) were synthesized using the aqueous extract of CCT, and the role of CCT compounds in nanoparticle formation was investigated through combined experimental and computational approaches. Specifically, twelve major compounds were used for computational modeling, such as Catechin, Vitexin, Isovitexin, Quercetin-7-O-β-D glucopyranoside, Kaempferol, β-Amyrin, Friedelin, Friedelanol, Chondrillasterol, Epigallocatechin gallate (EGCG), Quercetin, and Rutin. The mechanism for stabilizing and reducing the Ag⁺ → Ag^o by density functional theory (DFT) was carried out at the B3LYP/cc-pVTZ level of theory. DFT-based analysis proved that Epigallocatechin gallate (EGCG) was mainly responsible for stabilizing AgNPs with a binding energy of −39.79 kJ/mol. In-silico studies showed that EGCG effectively penetrated the RBD-ACE2 interface, both in free form and when attached to AgNPs, with a binding energy of −9.72 kcal/mol, indicating potential antiviral activity.

Characterization of AgNPs confirmed successful synthesis: UV–vis spectral revealed a surface plasmon resonance (SPR) band at 486 nm, and Fourier transform infrared (FTIR) analysis confiírm the presence of functional groups on the CCT extract that act as reducing agents and stabilizers for AgNPs. The X-ray diffraction (XRD) pattern showed the face-centered cubic structure of AgNPs. The morphology and sizes of AgNPs were assessed by scanning electron microscope (SEM) and transmission electron microscopy (TEM), with TEM revealing an average size of 30.71 ± 6.31 nm, smaller than SEM measurements (43 ± 9 nm) due to the removal of the organic layer at high acceleration voltage. Dynamic light scattering (DLS) showed an average hydrodynamic size of 45.9 nm, while EDS confirmed a high Ag content (84.93 atomic%, 98.06 wt%), indicating successful nanoparticle formation and colloidal stability. As a result of computational and experimental studies, it can be helpful in designing a new anti-COVID drug for silver nanoparticles.

山茶（Camellia Chrysantha (Hu) Tuyama， CCT）是一种具有抑制新冠病毒3CLpro/Mpro活性的活性化合物。本研究利用CCT的水提物合成了银纳米颗粒（AgNPs），并通过实验和计算相结合的方法研究了CCT化合物在纳米颗粒形成中的作用。具体来说，计算模型使用了12种主要化合物，如儿茶素、牡荆素、异牡荆素、槲皮素-7- o -β-D葡萄糖苷、山奈酚、β-Amyrin、Friedelin、Friedelanol、Chondrillasterol、表没食子儿茶素没食子酸酯（EGCG）、槲皮素和芦丁。在B3LYP/cc-pVTZ的理论水平上，探讨了密度泛函理论（DFT）稳定和还原Ag+→Ago的机理。基于dft的分析表明，EGCG （Epigallocatechin gallate，表没食子儿茶素没食子酸酯）是稳定AgNPs的主要物质，其结合能为−39.79 kJ/mol。实验结果表明，EGCG能有效地穿透RBD-ACE2的界面，无论是自由形式还是与AgNPs结合，其结合能均为- 9.72 kcal/mol，显示出潜在的抗病毒活性。AgNPs的表征证实了成功合成：紫外-可见光谱显示了486 nm的表面等离子体共振（SPR）波段，傅里叶变换红外（FTIR）分析confiírm发现CCT提取物上存在作为AgNPs还原剂和稳定剂的官能团。x射线衍射（XRD）图谱显示AgNPs的面心立方结构。通过扫描电子显微镜（SEM）和透射电子显微镜（TEM）对AgNPs的形貌和尺寸进行了表征，由于在高加速电压下去除了有机层，TEM的平均尺寸为30.71±6.31 nm，小于SEM的43±9 nm。动态光散射（DLS）结果显示，纳米颗粒的平均水动力尺寸为45.9 nm，能谱分析（EDS）结果显示，纳米颗粒的银含量较高（84.93原子%，98.06重量%），表明纳米颗粒形成成功，胶体稳定。计算和实验研究的结果有助于设计一种新的抗covid纳米银药物。

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引用次数: 0

Synergistic nanofabrication of one-dimensional porous NiCo2S4 nanofibers for ultrahigh-performance supercapacitors 用于高性能超级电容器的一维多孔NiCo2S4纳米纤维的协同纳米加工

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications

Pub Date : 2026-04-01 Epub Date: 2026-01-12 DOI: 10.1016/j.inoche.2026.116189

Wenjie Liu, Fen Qiao

Nickel cobalt sulfide (NiCo₂S₄) has attracted considerable interest as a promising electrode material for supercapacitors due to its high electrochemical activity and excellent electrical conductivity. However, its practical application is often hampered by structural instability, limited porosity, and slow ion transport kinetics. In this work, one-dimensional (1D) porous NiCo₂S₄ nanofibers (NFs) are fabricated through a synergistic approach combining electrospinning, calcination, and carefully controlled hydrothermal sulfidation. The obtained NiCo₂S₄ NFs feature a continuous fibrous architecture with tailored porosity and high aspect ratio, which collectively enhance ion diffusion, expose abundant electroactive sites, and improve structural integrity. As a supercapacitor electrode, the optimized NiCo₂S₄ NFs deliver a high specific capacity of 227.2 mAh g⁻¹ (1817.6 F g⁻¹) at 1 A g⁻¹, excellent rate performance (68% capacity retention at 20 A g⁻¹), and long-term cycling stability (70.2% retention after 5000 cycles). Furthermore, an asymmetric supercapacitor assembled with NiCo₂S₄ NFs as the positive electrode and activated carbon as the negative electrode achieves an energy density of 44.6 Wh kg⁻¹ at a power density of 1033.2 W kg⁻¹, along with outstanding cycling durability (86.3% capacity retention over 10,000 cycles). This work underscores the great potential of rationally designed 1D porous nanostructures in enabling high-performance energy storage systems for next-generation applications.

硫化镍钴（NiCo2S4）具有较高的电化学活性和优异的导电性，是一种很有前途的超级电容器电极材料。然而，它的实际应用往往受到结构不稳定、孔隙度有限和离子传输动力学缓慢的阻碍。在这项工作中，通过静电纺丝、煅烧和精心控制的水热硫化相结合的协同方法制备了一维（1D）多孔NiCo2S4纳米纤维（NFs）。获得的NiCo2S4 NFs具有连续的纤维结构，具有定制的孔隙率和高宽高比，共同增强了离子扩散，暴露了丰富的电活性位点，并提高了结构完整性。作为超级电容器电极，优化后的NiCo2S4 NFs在1 a g−1下具有227.2 mAh g−1 （1817.6 F g−1）的高比容量，在20 a g−1下具有68%的容量保留率，并且在5000次循环后具有70.2%的长期稳定性。此外，以NiCo2S4 NFs为正极，活性炭为负极组装的非对称超级电容器在1033.2 W kg - 1的功率密度下实现了44.6 Wh kg - 1的能量密度，并具有出色的循环耐久性（超过10,000次循环的容量保持率为86.3%）。这项工作强调了合理设计的一维多孔纳米结构在实现下一代高性能储能系统应用方面的巨大潜力。

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引用次数: 0