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MXene-AuPtPdCu nanoalloy-based aptameric immunosensor for differential pulse voltammetric quantification of colorectal cancer exosomes. 基于MXene-AuPtPdCu纳米合金的自适应免疫传感器用于结直肠癌外泌体的差分脉冲伏安定量。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-20 eCollection Date: 2026-03-17 DOI: 10.1039/d6ra01343k
Yinzi Yue, Tingting Cui, Meijiao Yao, Huayi Feng, Lianlin Su, Mingming Sun, Shuai Yan

This work aims to develop an ultrasensitive electrochemical aptameric immunosensor for quantitative liquid-biopsy detection of colorectal cancer (CRC) exosomes. We engineered a glassy carbon electrode modified with a Ti3C2T x MXene-AuPtPdCu nanoalloy nanocomposite, where uniformly dispersed alloy nanoparticles (8.5 ± 1.2 nm) provide a highly conductive and electrocatalytically active interface, and enable stable immobilization of a thiolated CD63 aptamer via Au-S bonding. Exosome capture forms an interfacial blocking layer that hinders [Fe(CN)6]3-/4- redox probe access, producing a concentration-dependent decrease in differential pulse voltammetry current. Under optimized conditions, the sensor exhibited a linear response from 50 to 5.0 × 104 particles µL-1 (R 2 = 0.998) with a detection limit of 19 particles µL-1, and delivered 1.8-2.0× signal amplification relative to monometallic MXene-based controls, consistent with the synergistic effects of multicomponent nanoalloys. The platform showed high selectivity against non-target exosomes and serum proteins, good fabrication reproducibility (inter-electrode RSD < 4.5%), and strong storage stability (94.6% signal retention after 28 days at 4 °C). In clinical serum analysis, CRC patients presented significantly elevated exosome levels compared with healthy controls (2.1 × 104 vs. 0.8 × 104 particles µL-1, p < 0.001), and the results agreed well with a commercial ELISA (R 2 = 0.995). These findings demonstrate that MXene-supported AuPtPdCu nanoalloy interfaces can substantially enhance aptamer-based electrochemical exosome quantification, offering a sensitive and reliable strategy for CRC-related liquid biopsy.

本研究旨在开发一种超灵敏的电化学适体免疫传感器,用于结直肠癌外泌体的定量液体活检检测。我们设计了一种用Ti3C2T x MXene-AuPtPdCu纳米合金纳米复合材料修饰的玻碳电极,其中均匀分散的合金纳米颗粒(8.5±1.2 nm)提供了一个高导电性和电催化活性的界面,并通过Au-S键稳定地固定了硫化CD63适配体。外泌体捕获形成了一个界面阻断层,阻碍了[Fe(CN)6]3-/4-氧化还原探针的进入,导致差分脉冲伏安电流的浓度依赖性降低。在优化条件下,传感器的线性响应范围为50 ~ 5.0 × 104 μ L-1 (r2 = 0.998),检出限为19个μ L-1,信号放大幅度为1.8 ~ 2.0倍,与多组分纳米合金的协同效应一致。该平台对非靶外泌体和血清蛋白具有高选择性,制造重复性好(电极间RSD < 4.5%),储存稳定性强(4°C下28天信号保留率为94.6%)。在临床血清分析中,结直肠癌患者的外泌体水平明显高于健康对照组(2.1 × 104 vs 0.8 × 104颗粒µL-1, p < 0.001),与商用ELISA结果吻合良好(r2 = 0.995)。这些发现表明,mxene支持的AuPtPdCu纳米合金界面可以大大增强基于适配体的电化学外泌体定量,为crc相关的液体活检提供敏感可靠的策略。
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引用次数: 0
Arc-discharge-assembled CNT/MoO3 nanohybrids for ultra-sensitive and selective sub-ppm ethanol detection at room temperature. 电弧放电组装CNT/MoO3纳米杂化物用于室温下亚ppm乙醇超灵敏和选择性检测。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d6ra00372a
Hieu Minh Nguyen, Phuoc Van Cao, Anh Viet Cao, Hung Manh Nguyen, Chinh Duc Nguyen, Trieu Hai Vu, Sutripto Majumder, Chuc Gia Hoang, Minh Van Do, Trung Quang Do, Tu Nguyen, Du Van Nguyen, Trung Manh Tran, Huy Thanh Pham, Jong-Ryul Jeong, Chunjoong Kim, Dojin Kim

In this study, one-dimensional carbon nanotube (CNT) and zero-dimensional MoO3 nanohybrids were synthesized using a simple arc-discharge method for ethanol gas sensor applications. MoO3 nanoparticles were uniformly distributed on the surface of mesoporous CNTs, which increased the specific surface area and the availability of active sites for charge carriers within the nanohybrid. MoO3 functions as the receptor, while the CNTs serve as the transducer, leading to the modification in the depletion region at the hybrid surface, followed by enhancement of the sensing performance. The CNT/MoO3 sensor exhibited the highest response of 76.5% to 1 ppm ethanol even at room temperature operation (30 °C), significantly outperforming CNT (12.5%) and MoO3 (2.5%). Additionally, the CNT/MoO3 sensor revealed rapid response and recovery time, excellent selectivity, and minimal humidity dependence. SEM, TEM, XRD, XPS, and BET analyses confirmed that the improved gas sensitivity of the CNT/MoO3 nanohybrid is attributed to the increased active sites for charge carriers, abundant surface vacancies, and modification in the depletion region.

在本研究中,采用简单电弧放电法合成了一维碳纳米管(CNT)和零维MoO3纳米杂化体,用于乙醇气体传感器。MoO3纳米颗粒均匀分布在介孔CNTs表面,增加了纳米杂化物的比表面积和载流子活性位点的可用性。MoO3作为受体,CNTs作为换能器,导致杂化表面耗尽区发生修饰,从而增强传感性能。即使在室温下(30℃),CNT/MoO3传感器对1 ppm乙醇的响应也达到76.5%,显著优于CNT(12.5%)和MoO3(2.5%)。此外,CNT/MoO3传感器具有快速响应和恢复时间,优异的选择性和最小的湿度依赖性。SEM, TEM, XRD, XPS和BET分析证实,CNT/MoO3纳米杂化物的气敏性提高是由于电荷载流子活性位点的增加,表面空位的丰富以及损耗区的修饰。
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引用次数: 0
Synergistic Ni-Cu/char bimetallic catalysts for enhanced hydrogen production from corn stover bio-oil via steam reforming. 协同Ni-Cu/炭双金属催化剂用于玉米秸秆生物油蒸汽重整制氢。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d6ra00271d
Surachai Wongcharee, Nopparat Suriyachai, Torpong Kreetachat, Methawee Nukunudompanich, Supachai Jadsadajerm, Saksit Imman

Catalytic steam reforming of biomass-derived bio-oil offers a promising route for renewable hydrogen production, yet catalyst deactivation and coke formation limit its practical application, particularly for complex whole bio-oils. Herein, hydrogen production from corn stover-derived whole bio-oil was investigated via an integrated fast pyrolysis-steam reforming process using char-supported Ni-Cu bimetallic catalysts. The optimized Ni-Cu composition exhibited enhanced hydrogen yield (∼53%) and feedstock conversion (∼78%), with low carbon deposition compared to monometallic counterparts. Elevated reforming temperatures promoted hydrocarbon cracking and suppressed coke formation. Long-term stability tests demonstrated sustained catalytic performance under steam oxygen reforming conditions. Structural characterization confirmed uniform metal dispersion and preserved catalyst porosity after reaction. The improved performance is attributed to the synergistic interaction between Ni, facilitating C-C bond cleavage, and Cu, enhancing water-gas shift activity and mitigating carbon deposition. These findings highlight the potential of char-supported Ni-Cu catalysts as a robust and coke-resistant system for scalable hydrogen production from real biomass-derived bio-oil.

生物质源生物油的催化蒸汽重整为可再生制氢提供了一条很有前途的途径,但催化剂失活和焦炭的形成限制了其实际应用,特别是对于复杂的全生物油。采用炭载Ni-Cu双金属催化剂,采用快速热解-蒸汽重整一体化工艺,研究了玉米秸秆全生物油制氢工艺。优化后的Ni-Cu组分表现出更高的产氢率(~ 53%)和原料转化率(~ 78%),与单金属组分相比,碳沉积低。提高重整温度促进了烃类裂解,抑制了焦炭的形成。长期稳定性试验证明了在蒸汽氧重整条件下的持续催化性能。结构表征证实反应后金属分散均匀,催化剂孔隙率保持不变。性能的提高是由于Ni和Cu之间的协同作用,促进了C-C键的解理,增强了水气转换活性,减轻了碳沉积。这些发现突出了炭负载Ni-Cu催化剂作为一种强大的抗焦系统的潜力,可用于从真正的生物质衍生生物油中大规模制氢。
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引用次数: 0
Influence of pH-induced particle-size modulation on the electrochemical performance of spinel ZnFe2O4 anodes for lithium-ion batteries. ph诱导晶粒尺寸调制对锂离子电池尖晶石ZnFe2O4阳极电化学性能的影响。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d5ra10094a
To Giang Tran, Thi My Dung Ngo, Anh Huy Phan, Hai Dang Ngo, Ngoc Trung Tran, Hieu Trung Bui, Tuan Loi Nguyen, Tran Thi Kieu Ngan, Il Tae Kim, Quang Hung Nguyen

This study synthesizes ZnFe2O4 spinel via a co-precipitation method using ZnCl2 and Fe(NO3)3·9H2O as precursors, and the reaction pH is adjusted to 10, 11, and 12 to regulate the particle-size evolution. Based on the thermal analysis of the precursors, the resulting products inform the selection of the optimal calcination temperature for spinel formation (750 °C); the resulting samples are denoted as ZFO_pH 10, ZFO_pH 11, and ZFO_pH 12. Comparative analysis of the pH-regulated samples reveals that pH strongly influences the particle size and key electrochemical properties, including Li+-storage performance, cycling stability, and electrical conductivity. X-ray diffraction (XRD) analyses confirm that all samples predominantly comprise well-crystallized ZnFe2O4 without detectable secondary phases within the XRD detection limit. Notably, ZFO_pH 11 exhibits an average particle size of approximately 37 nm, which is considerably smaller than the approximately 42 nm particles observed in ZFO_pH 10. Consequently, the ZFO_pH 11 electrode delivers a high initial charge capacity of 992.78 mAh g-1 and maintains a capacity of approximately 910.84 mAh g-1 after 60 cycles at 0.1 A g-1. These results demonstrate that pH adjustment is an effective strategy for tuning particle size and crystallinity, thereby enhancing electrochemical performance. Among the synthesized materials, ZFO_pH 11 demonstrates strong potential as an anode material for lithium-ion batteries owing to its favorable combination of particle size, crystallinity, and phase purity.

本研究以ZnCl2和Fe(NO3)3·9H2O为前驱体,通过共沉淀法合成了ZnFe2O4尖晶石,调节反应pH为10、11、12调节粒径演变。根据前驱体的热分析,所得产物为尖晶石形成的最佳煅烧温度(750℃)的选择提供了依据;得到的样本记为ZFO_pH 10、ZFO_pH 11和ZFO_pH 12。pH调节样品的对比分析表明,pH强烈影响颗粒大小和关键的电化学性能,包括Li+存储性能、循环稳定性和电导率。x射线衍射(XRD)分析证实,所有样品主要由结晶良好的ZnFe2O4组成,在XRD检测极限内未检测到二次相。值得注意的是,ZFO_pH 11的平均粒径约为37 nm,明显小于ZFO_pH 10的42 nm。因此,ZFO_pH 11电极提供了992.78 mAh g-1的高初始充电容量,并在0.1 a g-1下循环60次后保持约910.84 mAh g-1的容量。这些结果表明,pH调节是调节颗粒大小和结晶度的有效策略,从而提高电化学性能。在所合成的材料中,zfo_ph11具有良好的粒度、结晶度和相纯度组合,具有很强的锂离子电池负极材料潜力。
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引用次数: 0
Expression of concern: d-Penicillamine functionalized dendritic fibrous nanosilica (DFNS-DPA): synthesise and its application as an innovative advanced nanomaterial towards sensitive quantification of ractopamine. 关注表达:d-青霉胺功能化树突状纤维纳米二氧化硅(dfs - dpa):合成及其作为一种创新的先进纳米材料在ractopamine敏感定量中的应用。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d6ra90028c
Milad Baghal Behyar, Nasrin Shadjou

Expression of concern for 'd-Penicillamine functionalized dendritic fibrous nanosilica (DFNS-DPA): synthesise and its application as an innovative advanced nanomaterial towards sensitive quantification of ractopamine' by Milad Baghal Behyar and Nasrin Shadjou, RSC Adv., 2021, 11, 30206-30214, https://doi.org/10.1039/D1RA05655G.

“d-青霉胺功能化树突纤维纳米二氧化硅(dfs - dpa)的合成及其在ractopamine敏感定量中的应用”,Milad Baghal Behyar和Nasrin Shadjou, RSC Adv, 2021, 11, 30206-30214, https://doi.org/10.1039/D1RA05655G。
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引用次数: 0
Controlled formation of versatile methylated compounds based on ring opening of 4-methyl-1-siloxy-1,4-epoxy-1,4-dihydrobenzene. 基于4-甲基-1-硅氧基-1,4-环氧-1,4-二氢苯开环的控制多用途甲基化化合物的形成。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d6ra01853j
Takaaki Aijima, Jin Tokunaga, Sota Yoshimura, Yuki Itabashi, Tsunayoshi Takehara, Takeyuki Suzuki, Shuji Akai, Yoshinari Sawama

We report an FeCl3-catalyzed transformation of 4-methyl-1-siloxy-1,4-epoxy-1,4-dihydrobenzene. Reaction in toluene gave the phenol product, whereas the addition of i-PrOH in 1,2-dichloroethane induced desilylative ring opening to produce 4-hydroxy-4-methyl-2,5-cyclohexadienone, which subsequently underwent a CO2Me-induced regioselective 1,2-methyl shift (C4 to C3) to afford 6-methyl-2,4-cyclohexadienone. This product bears a methyl-substituted quaternary carbon center that is difficult to access by existing methods and serves as a versatile intermediate for further structural elaboration. These results highlight a new mode of skeletal rearrangement and demonstrate regioselective control over competing reaction pathways.

我们报道了fecl3催化的4-甲基-1-硅氧基-1,4-环氧-1,4-二氢苯的转化。在甲苯中反应得到苯酚产物,而在1,2-二氯乙烷中加入i-PrOH诱导脱硅开环生成4-羟基-4-甲基-2,5-环己二烯酮,随后发生co2me诱导的区域选择性1,2-甲基转移(C4到C3)生成6-甲基-2,4-环己二烯酮。该产品具有甲基取代的季碳中心,这是现有方法难以获得的,可作为进一步结构修饰的多功能中间体。这些结果强调了一种新的骨骼重排模式,并证明了对竞争反应途径的区域选择性控制。
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引用次数: 0
BaO2/Mn2O3/ZnO/BaMnO3 nanocomposite: structural, optical, spectral, morphological and antibacterial properties. BaO2/Mn2O3/ZnO/BaMnO3纳米复合材料:结构、光学、光谱、形态和抗菌性能
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d6ra00680a
Adnan Alnehia, Mohamed E El Sayed, Mohammad N Murshed, Abduelwhab B Alwany, Ahmed Samir

This work presents the inaugural synthesis and detailed characterization of a novel BaO2/Mn2O3/ZnO/BaMnO3 nanocomposite fabricated via a straightforward co-precipitation technique, utilizing solely distilled water as the solvent, followed by calcination at 500 °C for two hours. This eco-friendly approach marks a notable improvement over conventional methods by eliminating the use of harmful organic solvents. Comprehensive analyses, including XRD, SEM, EDX, TEM, TGA, and UV-Vis spectroscopy were employed to elucidate the structural, morphological, optical, and thermal features of the synthesized material. XRD results confirmed the successful formation of the composite phase with an average crystallite size below 85 nm. EDX spectra verified the presence of constituent elements (Ba, Mn, Zn, O) with no detectable contaminants. Fourier-transform infrared (FTIR) measurements further supported the synthesis of the corresponding oxide phases. Optical investigations indicated a band gap value of approximately 2.74 eV. Thermal analysis demonstrated remarkable stability, signifying suitability for applications involving elevated temperatures. Antibacterial efficacy was assessed against Gram-negative E. coli and Gram-positive S. aureus through the disc diffusion assay. The nanocomposite displayed pronounced antibacterial activity, yielding a zone of inhibition measuring 13 mm against S. aureus. These findings underscore the potential of the material in thermal sterilization applications and as antimicrobial coatings within healthcare and industrial settings. Future work will delve into the antibacterial mechanism and expand application-oriented studies.

本文首次合成了一种新型的BaO2/Mn2O3/ZnO/BaMnO3纳米复合材料,并对其进行了详细的表征。该复合材料采用直接共沉淀法,仅使用蒸馏水作为溶剂,然后在500°C下煅烧2小时。这种环保的方法通过消除有害有机溶剂的使用,标志着传统方法的显着改进。采用XRD、SEM、EDX、TEM、TGA、UV-Vis等综合分析手段对合成材料的结构、形态、光学、热等特征进行了表征。XRD结果证实复合相成功形成,平均晶粒尺寸小于85 nm。EDX光谱验证了组成元素(Ba, Mn, Zn, O)的存在,没有检测到污染物。傅里叶变换红外(FTIR)测量进一步支持了相应氧化相的合成。光学研究表明带隙值约为2.74 eV。热分析显示出显著的稳定性,表明适用于涉及高温的应用。通过圆盘扩散试验评估其对革兰氏阴性大肠杆菌和革兰氏阳性金黄色葡萄球菌的抑菌效果。纳米复合材料显示出明显的抗菌活性,对金黄色葡萄球菌产生13毫米的抑制区。这些发现强调了该材料在热灭菌应用以及在医疗保健和工业环境中作为抗菌涂层的潜力。今后的工作将深入研究抗菌机理,拓展应用研究。
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引用次数: 0
Green biosynthesis of selenium nanoparticles by Ralstonia insidiosa which demonstrate effectiveness against human cancer cells, Candida species and multidrug-resistant Acinetobacter baumannii. 绿色生物合成硒纳米粒子,证明对人类癌细胞、念珠菌和多重耐药鲍曼不动杆菌有效。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d5ra09953f
Mais Emad Ahmed, Yasmeen J Al-Bayaa, Rana S Aboud, Abdullah Hassan, Fuad Ameen, Hussein S Mohamed

Acinetobacter baumannii is a major global concern due to its multidrug resistance and persistence multidrug-resistant (MDR) pathogens pose a serious threat in hospital environments, particularly among immunocompromised patients. In this study, selenium nanoparticles (SeNPs) were biosynthesized using Ralstonia insidiosa isolated from petroleum-contaminated soils in Iraq. SeNP formation was confirmed by UV-visible spectroscopy, AFM, TEM, FE-SEM, and EDX analyses, which revealed predominantly spherical, well-dispersed nanoparticles in the nanoscale range. The antimicrobial activity of SeNPs was evaluated against Gram-positive and Gram-negative bacteria, Candida spp., and ten MDR Acinetobacter baumannii clinical isolates. SeNPs exhibited strong antimicrobial activity, with a uniform minimum inhibitory concentration (MIC) of 16 µg mL-1 against all MDR A. baumannii isolates and concentration-dependent inhibition against other bacterial and fungal pathogens, showing notable activity against Candida guilliermondii. To explore potential resistance-related interactions, MexB efflux pump gene expression was analyzed in two representative MDR A. baumannii isolates. SeNP treatment resulted in strain-dependent modulation of MexB expression, indicating variable bacterial responses rather than consistent efflux inhibition. In addition, cytotoxicity assays demonstrated dose-dependent antiproliferative effects of SeNPs against PC3 prostate cancer cells, with lower toxicity toward normal WRL68 liver cells.

鲍曼不动杆菌是全球关注的一个主要问题,因为其耐多药和持久性耐多药(MDR)病原体对医院环境构成严重威胁,特别是对免疫功能低下的患者。本研究利用从伊拉克石油污染土壤中分离得到的内生拉尔斯顿菌合成了硒纳米颗粒(SeNPs)。通过紫外可见光谱、原子力显微镜(AFM)、透射电镜(TEM)、FE-SEM和EDX分析证实了SeNP的形成,发现在纳米尺度范围内,SeNP主要是球形的、分散良好的纳米颗粒。研究了SeNPs对革兰氏阳性菌和革兰氏阴性菌、念珠菌和10株耐多药鲍曼不动杆菌临床分离株的抑菌活性。SeNPs表现出较强的抗菌活性,对所有MDR鲍曼不动杆菌分离株的均匀最低抑制浓度(MIC)为16µg mL-1,对其他细菌和真菌病原体的抑制作用呈浓度依赖性,对guilliermondii念珠菌的抑制作用显著。为了探索潜在的耐药相关相互作用,我们分析了两个代表性的耐多药鲍曼尼杆菌分离株的MexB外排泵基因表达。SeNP处理导致菌株依赖的MexB表达调节,表明不同的细菌反应而不是一致的外排抑制。此外,细胞毒性实验表明,SeNPs对PC3前列腺癌细胞具有剂量依赖性的抗增殖作用,对正常WRL68肝细胞的毒性较低。
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引用次数: 0
Thermochemical and photochemical aerobic oxidation of benzylic alcohols in the presence of Cu(ii) nitrate, DDQ, and their combination. 苯基醇在硝酸铜(ii)、DDQ存在下的热化学和光化学有氧氧化及其组合。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d5ra08493h
Hamzeh Veisi, Amin Rostami, Kamal Amani, Atefeh Charabeh

The selective oxidation of benzylic alcohols to carbonyl compounds under mild conditions remains a significant challenge in synthetic chemistry. Here, we report four cost-effective and efficient strategies for the selective aerobic oxidation of benzylic alcohols to carbonyl compounds in the presence of Cu(ii) nitrate, DDQ, and their combination under thermochemical and photochemical conditions in CH3CN as a solvent: (1) thermally-assisted DDQ organocatalysis at 60 °C, (2) DDQ photochemical catalysis under light irradiation, (3) Cu(NO3)2·3H2O/DDQ catalyst system, and (4) light-driven (blue LEDs 9 W) Cu(NO3)2·3H2O/DDQ photocatalytic system. Among these methods, the photoactive DDQ/Cu(NO3)2·3H2O catalytic system demonstrated the highest performance. These methods offer several notable advantages, including the use of oxygen as the terminal oxidant and the utilization of commercially available, inexpensive catalysts, making the process both economical and environmentally friendly. Furthermore, they produce environmentally benign water as the sole byproduct, offer 60-98% product yields, and allow for straightforward isolation and purification. The combination of these features makes these protocols both practical and sustainable for the selective oxidation of benzylic alcohols to carbonyl compounds under ambient aerobic conditions.

苯基醇在温和条件下选择性氧化生成羰基化合物是合成化学中的一个重大挑战。在这里,我们报道了四种经济有效的策略,在Cu(ii)硝酸、DDQ存在下,在CH3CN作为溶剂的热化学和光化学条件下,将苯基醇选择性好氧氧化为羰基化合物。(1) 60℃下热辅助DDQ有机催化,(2)光照射下DDQ光化学催化,(3)Cu(NO3)2·3H2O/DDQ催化体系,(4)光驱动(蓝色led 9 W) Cu(NO3)2·3H2O/DDQ光催化体系。其中,光活性DDQ/Cu(NO3)2·3H2O催化体系表现出最高的催化性能。这些方法具有几个显著的优点,包括使用氧作为终端氧化剂和利用市售的廉价催化剂,使该过程既经济又环保。此外,它们产生的唯一副产品是环境友好的水,产品收率为60-98%,并且可以直接分离和净化。这些特点的结合使得这些协议既实用又可持续的选择性氧化苯甲酸醇羰基化合物在环境有氧条件下。
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引用次数: 0
Theoretical exploration of As-based mixed halide double perovskites A3AsI6 (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach. 利用DFT方法对as基混合卤化物双钙钛矿A3AsI6 (A = K, Rb和Cs)在光伏应用中的理论探索。
IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-19 eCollection Date: 2026-03-17 DOI: 10.1039/d5ra06050h
Muhammad Yar Khan, S S A Shah, It Ee Lee, Qamar Wali, Tariq Usman, Yang Mu, Azim Khan, Abdullah Al Souwaileh

In this study, we explore the structural, electronic, optical, and elastic features of environmentally friendly lead-free mixed-halide double perovskites with the general composition A3AsI6 (A = K, Rb, and Cs), which are comprehensively analyzed using density functional theory (DFT). Our calculations reveal that the optimized lattice constants increase from 12.42 Å for K3AsI6 to 12.99 Å for Cs3AsI6, which is consistent with the progressive enlargement of the alkali metal ionic radii. To evaluate the electronic band structures, the Tran-Blaha-modified Becke-Johnson (TB-mBJ) potential was applied, with and without incorporating spin-orbit coupling (SOC), to achieve reliable estimations of the band gaps. The results reveal a consistent trend of decreasing band gap energies: 2.763 eV (mBJ) and 2.566 eV (mBJ + SOC) for K3AsI6 (indirect), 2.821 eV (mBJ) and 2.607 eV (mBJ + SOC) for Rb3AsI6, and 2.829 eV (mBJ) and 2.621 eV (mBJ + SOC) for Cs3AsI6. The density of states analyses further clarify the orbital contributions to the occupied and unoccupied bands. Elastic constants (C ij) confirm the mechanical stability of the materials, while Poisson's and Pugh's ratios indicate brittle behavior. Moreover, the calculated Debye temperatures suggest that K3AsI6 could better withstand thermal stresses induced by lattice vibrations than its Rb and Cs analogues. The optical characteristics, such as the dielectric function ε(ω), absorption coefficient α(ω), reflectivity R(ω), and refractive index n(ω), were comprehensively examined, revealing robust interactions with incident electromagnetic radiation. These comprehensive results underscore the potential of A3AsI6 (A = K, Rb, and Cs) double perovskites as viable candidates for next-generation optoelectronic applications, particularly in environmentally benign, lead-free technologies.

在这项研究中,我们探索了环境友好型无铅混合卤化物双钙钛矿的结构、电子、光学和弹性特征,其一般成分为A3AsI6 (A = K, Rb和Cs),并使用密度泛函理论(DFT)对其进行了全面分析。我们的计算表明,优化后的晶格常数从K3AsI6的12.42 Å增加到Cs3AsI6的12.99 Å,这与碱金属离子半径的逐步扩大是一致的。为了评估电子能带结构,在考虑和不考虑自旋轨道耦合(SOC)的情况下,应用trans - blahaa修饰的Becke-Johnson (TB-mBJ)势来获得可靠的带隙估计。结果表明,K3AsI6(间接)的能带能分别为2.763 eV (mBJ)和2.566 eV (mBJ + SOC), Rb3AsI6的能带能分别为2.821 eV (mBJ)和2.607 eV (mBJ + SOC), Cs3AsI6的能带能分别为2.829 eV (mBJ)和2.621 eV (mBJ + SOC)。态密度分析进一步阐明了轨道对已占带和未占带的贡献。弹性常数(C ij)证实了材料的力学稳定性,而泊松比和皮尤比表明了材料的脆性行为。此外,计算的Debye温度表明,K3AsI6比其Rb和Cs类似物能够更好地承受晶格振动引起的热应力。综合考察了介质函数ε(ω)、吸收系数α(ω)、反射率R(ω)和折射率n(ω)等光学特性,揭示了与入射电磁辐射的鲁棒相互作用。这些综合结果强调了A3AsI6 (A = K, Rb和Cs)双钙钛矿作为下一代光电应用的可行候选者的潜力,特别是在环保,无铅技术方面。
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