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Engineering tremella-flake-like Co3O4 nanostructures via a facile route for enhanced photocatalysis: rapid dye degradation 工程银耳片状Co3O4纳米结构通过一个简单的途径增强光催化:快速染料降解
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-19 DOI: 10.1039/D5NJ04340A
Jing Guo, Qi Wang, Rui Wu, Xiaomei Zhao, Wenhua Gao, Weiwei Tuo, Xiaomei Ma and Yuke Gu

The rational design of nanostructures with a controlled morphology is a crucial strategy for enhancing photocatalytic performance. A unique tremella-flake-like Co3O4-P nanostructure with a high specific surface area of 210.8 m2 g−1 was successfully synthesized via a facile calcination method. This material demonstrated exceptional activity in peroxymonosulfate (PMS)-activated degradation of rhodamine B (RhB) under visible light, achieving 99.6% removal within 1 min with a first-order rate constant of 5.4440 min−1 and a normalized rate constant of 0.0258 g min−1 m−2. In contrast, commercial Co3O4-M showed only 1.4% degradation under identical conditions with the corresponding constants of 0.0406 min−1 and 0.0035 g min−1 m−2. Enhanced activity of Co3O4-P originates not only from its high surface area but also from its distinctive microporous tremella-flake-like architecture which promotes charge carrier separation, prolongs its lifetime, and offers abundant active sites for PMS activation. This work provides valuable insights for designing high-performance catalysts through morphology engineering for environmental remediation.

合理设计具有可控形貌的纳米结构是提高光催化性能的关键策略。采用易烧法成功合成了一种独特的银耳片状Co3O4-P纳米结构,其比表面积为210.8 m2 g−1。在可见光下,该材料在过氧单硫酸盐(PMS)激活降解罗丹明B (RhB)中表现出优异的活性,在1分钟内达到99.6%的去除率,一级速率常数为5.4440 min - 1,归一化速率常数为0.0258 g min - 1 m - 2。相比之下,在相同的条件下,商用Co3O4-M的降解率仅为1.4%,相应的常数为0.0406 min - 1和0.0035 g min - 1 m - 2。Co3O4-P活性的增强不仅源于其高比表面积,还源于其独特的银耳片状微孔结构,促进了载流子分离,延长了其寿命,并为PMS活化提供了丰富的活性位点。本研究为通过形态工程设计高性能催化剂用于环境修复提供了有价值的见解。
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引用次数: 0
Aerobic Mukaiyama-type oxidation of essential oil of ortanic tangor from Reunion Island: an applied example of valorization on terpenes using salophen complexes 留尼汪岛有机丹酚精油的好氧mukaiyama型氧化:利用salophen配合物对萜烯进行活化的应用实例
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-19 DOI: 10.1039/D5NJ03975D
Keshika Mahadeo, Axelle Pagis, Jean-Baptiste Harlé, Arnaud Marvilliers, Hélène Gérard, Alain Shum Cheong Sing, Anne Gauvin-Bialecki and Richard Villanneau

The work described in this comprehensive study is based on valorising essential oils from citrus originated from Réunion Island, ortanic tangor, using Mukaiyama-type aerobic oxidation of terpenes, in particular limonene. This innovative work combines extraction, fractionation and catalytic oxidation to transform an agricultural residue into valuable compounds, while respecting the principles of green chemistry. The research highlights the use of metal salophen complexes based on cheap and abundant transition metals to achieve mild epoxidation at room temperature. In addition, a theoretical study using DFT provided a better understanding of the mechanism of this reaction for the best catalyst (molybdenum containing), suggesting that the activator could be a molybdenum oxo-cis-{MoVIO2} species resulting from the evolution of the initial catalyst.

在这项综合研究中所描述的工作是基于来自r岛的柑橘精油,有机tangor,使用mukaiyama型好氧氧化萜烯,特别是柠檬烯。这项创新的工作结合了提取、分馏和催化氧化,将农业残留物转化为有价值的化合物,同时尊重绿色化学的原则。该研究强调利用基于廉价和丰富的过渡金属的金属salophen配合物在室温下实现轻度环氧化。此外,利用DFT进行的理论研究为最佳催化剂(含钼)的反应机理提供了更好的理解,表明激活剂可能是由初始催化剂进化产生的钼氧顺式-{MoVIO2}种。
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引用次数: 0
Comparative synthesis of ammonium manganese phosphate (NH4MnPO4) and its electrochemical performance enhancement using ammonium metavanadate in sulfuric acid for supercapacitor applications 超级电容器用偏氰酸铵合成磷酸锰铵及其电化学性能的比较研究
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-19 DOI: 10.1039/D5NJ02263K
S. Mohammed Eliyas, R. Yuvakkumar and G. Ravi

This work investigates the electrochemical behavior of ammonium manganese phosphate electrodes synthesized via a microwave method using two different precursors, MnSO4 and Mn(CH3COO)2, for supercapacitor applications. From the Tauc plot, the NH4MnPO4–MnSO4 and NH4MnPO4–Mn(CH3COO)2 band gaps were estimated to be 3.11 eV and 3.00 eV, respectively. SEM analysis revealed that the Mn(CH3COO)2-derived electrode forms sheet-like structures with higher surface area and porosity, promoting efficient ion diffusion and electron transport, which leads to superior electrochemical nature. Cyclic voltammetry (CV) and galvanostatic charge–discharge (GCD) studies demonstrated combined electric double-layer and pseudocapacitive behavior. NH4VO3, as a redox additive in 2 M H2SO4 electrolyte, enhanced reversible vanadium redox reactions, increasing the specific capacity by 54.4% and improving the energy density, rate capability, and long-term cycle stability. Full-cell tests with the NH4MnPO4–Mn(CH3COO)2//AC device showed excellent performance, retaining 99.4% capacity after 5000 cycles and highlighting the promising potential of ammonium manganese phosphate-based electrodes with redox-active electrolytes for supercapacitor applications.

本文研究了用微波法制备的两种不同前驱体MnSO4和Mn(CH3COO)2制备的用于超级电容器的磷酸锰铵电极的电化学行为。从Tauc图中,NH4MnPO4-MnSO4和NH4MnPO4-Mn (CH3COO)2的带隙分别为3.11 eV和3.00 eV。SEM分析表明,Mn(CH3COO)2衍生电极形成片状结构,具有较高的比表面积和孔隙率,促进了离子的高效扩散和电子传递,具有优异的电化学性能。循环伏安法(CV)和恒流充放电法(GCD)的研究证明了双电层和假电容的结合行为。NH4VO3作为氧化还原添加剂,在2 M H2SO4电解质中增强了钒的可逆氧化还原反应,使比容量提高54.4%,提高了能量密度、倍率能力和长期循环稳定性。NH4MnPO4-Mn (CH3COO)2//AC装置的全电池测试显示出优异的性能,在5000次循环后保持99.4%的容量,突出了具有氧化还原活性电解质的磷酸锰铵基电极在超级电容器中的应用前景。
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引用次数: 0
Uranyl speciation and bright green luminescence in novel K2MgGeO4 phosphors under NUV and X-ray excitation 新型K2MgGeO4荧光粉在NUV和x射线激发下的铀酰形成和亮绿色发光
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-19 DOI: 10.1039/D5NJ03340C
Annu Balhara, Balasurendran Jeyakumar, Brindaban Modak, Anjali Sharma, Ashok Kumar Yadav, Mohit Tyagi, K. Sudarshan and Santosh K. Gupta

The fascinating photochemistry of uranium and its increasing role in various technological applications have sparked renewed interest in exploring uranium-doped materials. In this study, we present the first detailed photophysical spectroscopy investigation of uranium-doped K2MgGeO4 (KMGO:U) phosphors, a promising material for optoelectronic and radiation detection applications. Our experimental results, which are well-supported by density functional theory (DFT)-calculated defect formation energy and density of states, provide crucial insights into the behavior of uranium in this matrix. X-ray absorption near-edge spectroscopy (XANES) confirmed the oxidation state of uranium as +6, while extended X-ray absorption fine structure (EXAFS) spectroscopy revealed that uranium stabilizes as the uranyl ion (UO22+). DFT calculations further suggested that uranium substitution at the Ge4+ site is the most energetically favorable. Time-resolved photoluminescence measurements showed a distinct emission band around 530 nm, characteristic of the uranyl ion, and the excited-state lifetime demonstrated multiple decay channels, likely due to defects formed during aliovalent substitution of U6+ at the Ge4+ site. X-ray excited radioluminescence (RL) depicted a green band located at 530 nm typical of hexavalent uranium ion emission, further highlighting the ability of KMGO:U to convert energetic X-ray photons into visible light and its potential as an X-ray phosphor. These findings not only enhance our understanding of uranium's behavior in phosphor matrices but also open up exciting possibilities for their application in advanced technologies, including radiation sensing and imaging.

铀的迷人光化学及其在各种技术应用中的日益重要的作用,引发了探索铀掺杂材料的新兴趣。在这项研究中,我们首次对铀掺杂的K2MgGeO4 (KMGO:U)荧光粉进行了详细的光物理光谱研究,这是一种很有前途的光电和辐射探测材料。我们的实验结果得到了密度泛函理论(DFT)计算的缺陷形成能量和态密度的很好支持,为铀在该矩阵中的行为提供了重要的见解。x射线吸收近边光谱(XANES)证实铀的氧化态为+6,扩展x射线吸收精细结构(EXAFS)光谱显示铀以铀酰离子(UO22+)稳定存在。DFT计算进一步表明,Ge4+位上的铀取代在能量上是最有利的。时间分辨光致发光测量显示在530 nm左右有一个明显的发射带,这是铀酰离子的特征,激发态寿命显示出多个衰减通道,可能是由于U6+在Ge4+位置上的共价取代形成的缺陷。x射线激发辐射发光(RL)描述了位于530 nm的典型六价铀离子发射的绿带,进一步突出了KMGO:U将高能x射线光子转化为可见光的能力及其作为x射线荧光粉的潜力。这些发现不仅增强了我们对铀在荧光粉基质中的行为的理解,而且为它们在包括辐射传感和成像在内的先进技术中的应用开辟了令人兴奋的可能性。
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引用次数: 0
Enhanced flame retardancy in epoxy resins by ZnAl-LDH/ammonium polyphosphate synergism: impact of alkali source variation ZnAl-LDH/聚磷酸铵增效增强环氧树脂阻燃性:碱源变化的影响
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-18 DOI: 10.1039/D5NJ02698A
Cui Baoyu, Cui Jiehu, Mao Tenghao, Liu Chang, Wang Shuxia, Cai Jialin and Chen Hongwu

The application of ammonium polyphosphate (APP) as an additive flame retardant to epoxy resin (EP) flame retardants is common; however, APP poorly disperses and easily agglomerates in EP. For solving this problem, in this work, three kinds of ZnAl-layered double hydroxides (ZnAl-LDH1, ZnAl-LDH2 and ZnAl-LDH3) were successfully prepared using sodium hydroxide, urea and triethanolamine as different alkali sources, respectively, strengthening the flame retardant performance of EP with APP. Results showed that compared with pure-EP, the heat release peak and the smoke production rate peak decreased by 58.2% and 44.2% after the addition of APP (5 wt%) and ZnAl-LDH3 (5 wt%), respectively, which was prepared with triethanolamine as the alkali source. The incorporation of ZnAl-LDH3 promoted the dispersion of APP and increased the relative content of carbon elements during this process, as evidenced by SEM and XPS analyses. The metal oxides were uniformly distributed on the surface of the carbon layer after combustion. The residual carbon content of ZnAl-LDH3 was smaller than that of ZnAl-LDH1-APP-EP and ZnAl-LDH2-APP-EP, as observed in the Raman pattern. The heat release profile of APP-EP was better than that of ZnAl-LDH3-APP-EP; however, the tensile property and elongation at break of ZnAl-LDH3-APP-EP were better than those of APP-EP. A possible flame retardancy mechanism was proposed, according to which the C element introduced during the synthesis of LDHs promoted the cross-linking of EP and APP to form a denser carbon layer in the composite. Based on the above-mentioned results, triethanolamine shows potential as a source of both alkali and carbon in the preparation of LDHs. ZnAl-LDH3-APP-EP with good flame retardancy and mechanical properties could be employed as an efficient flame retardant material.

聚磷酸铵(APP)作为添加剂阻燃剂在环氧树脂(EP)阻燃剂中的应用较为普遍;APP在EP中分散性差,易团聚。为解决这一问题,本工作分别以氢氧化钠、尿素和三乙醇胺为不同碱源,成功制备了三种znal -层状双氢氧化物(ZnAl-LDH1、ZnAl-LDH2和ZnAl-LDH3),用APP增强EP的阻燃性能。结果表明:与纯EP相比,添加APP (5 wt%)和ZnAl-LDH3 (5 wt%)后,EP的放热量峰和产烟率峰分别降低了58.2%和44.2%;分别以三乙醇胺为碱源制备。SEM和XPS分析表明,ZnAl-LDH3的掺入促进了APP的分散,增加了APP中碳元素的相对含量。燃烧后金属氧化物均匀分布在碳层表面。拉曼图显示,ZnAl-LDH3的残余碳含量小于ZnAl-LDH1-APP-EP和ZnAl-LDH2-APP-EP。APP-EP的放热曲线优于ZnAl-LDH3-APP-EP;ZnAl-LDH3-APP-EP的拉伸性能和断裂伸长率均优于APP-EP。提出了一种可能的阻燃机理,根据该机理,在LDHs合成过程中引入的C元素促进了EP和APP的交联,从而在复合材料中形成更致密的碳层。综上所述,三乙醇胺在制备低密度苯胺时具有作为碱源和碳源的潜力。ZnAl-LDH3-APP-EP具有良好的阻燃性能和力学性能,可作为一种高效的阻燃材料。
{"title":"Enhanced flame retardancy in epoxy resins by ZnAl-LDH/ammonium polyphosphate synergism: impact of alkali source variation","authors":"Cui Baoyu, Cui Jiehu, Mao Tenghao, Liu Chang, Wang Shuxia, Cai Jialin and Chen Hongwu","doi":"10.1039/D5NJ02698A","DOIUrl":"https://doi.org/10.1039/D5NJ02698A","url":null,"abstract":"<p >The application of ammonium polyphosphate (APP) as an additive flame retardant to epoxy resin (EP) flame retardants is common; however, APP poorly disperses and easily agglomerates in EP. For solving this problem, in this work, three kinds of ZnAl-layered double hydroxides (ZnAl-LDH1, ZnAl-LDH2 and ZnAl-LDH3) were successfully prepared using sodium hydroxide, urea and triethanolamine as different alkali sources, respectively, strengthening the flame retardant performance of EP with APP. Results showed that compared with pure-EP, the heat release peak and the smoke production rate peak decreased by 58.2% and 44.2% after the addition of APP (5 wt%) and ZnAl-LDH3 (5 wt%), respectively, which was prepared with triethanolamine as the alkali source. The incorporation of ZnAl-LDH3 promoted the dispersion of APP and increased the relative content of carbon elements during this process, as evidenced by SEM and XPS analyses. The metal oxides were uniformly distributed on the surface of the carbon layer after combustion. The residual carbon content of ZnAl-LDH3 was smaller than that of ZnAl-LDH1-APP-EP and ZnAl-LDH2-APP-EP, as observed in the Raman pattern. The heat release profile of APP-EP was better than that of ZnAl-LDH3-APP-EP; however, the tensile property and elongation at break of ZnAl-LDH3-APP-EP were better than those of APP-EP. A possible flame retardancy mechanism was proposed, according to which the C element introduced during the synthesis of LDHs promoted the cross-linking of EP and APP to form a denser carbon layer in the composite. Based on the above-mentioned results, triethanolamine shows potential as a source of both alkali and carbon in the preparation of LDHs. ZnAl-LDH3-APP-EP with good flame retardancy and mechanical properties could be employed as an efficient flame retardant material.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 5","pages":" 2168-2180"},"PeriodicalIF":2.5,"publicationDate":"2025-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Superhydrophobic 3-aminopropyltriethoxysilane modified graphene oxide graft copolymer/melamine sponge for efficient oil/water separation 超疏水3-氨基丙基三乙氧基硅烷改性氧化石墨烯接枝共聚物/三聚氰胺海绵高效油水分离
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-18 DOI: 10.1039/D5NJ04053A
Yuan Zhou, Wenyue Jiao, Lei Tan, Yan Hao, Yicheng Wang, Tingrui Lin and Huazheng Sai

A superhydrophobic sponge (GO-g-PBA/APTES/MS) was fabricated through a facile and cost-effective dipping method. The as-prepared GO-g-PBA/APTES/MS adsorbed a broad variety of oils and organic solvents and exhibited high oil adsorption capacity (67.4–163.3 g g−1). The GO-g-PBA/APTES/MS could be utilized as an efficient filter for continuous oil/water separation with the assistance of a peristaltic pump. Meanwhile, this superhydrophobic sponge could be easily recovered by simple squeezing and reused for at least 70 cycles, maintaining a high adsorption capacity. Furthermore, GO-g-PBA/APTES/MS displayed superior stability in corrosive liquids such as acidic, alkaline, and salty environments. These results provided a useful avenue for utilization of the GO-g-PBA/APTES/MS, demonstrating the potential for applications in oil/water separation and oil spill collection.

采用简单、经济的浸渍法制备了GO-g-PBA/APTES/MS超疏水海绵。制备的GO-g-PBA/APTES/MS可吸附多种油脂和有机溶剂,具有较高的油脂吸附量(67.4-163.3 g g−1)。在蠕动泵的辅助下,GO-g-PBA/APTES/MS可以作为一种高效的连续油/水分离过滤器。同时,这种超疏水海绵可以通过简单的挤压回收,并可重复使用至少70次,保持较高的吸附能力。此外,GO-g-PBA/APTES/MS在酸性、碱性和咸味环境等腐蚀性液体中表现出优异的稳定性。这些结果为GO-g-PBA/APTES/MS的应用提供了有益的途径,展示了在油水分离和溢油收集方面的应用潜力。
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引用次数: 0
Skeletal rearrangements and structures of halosulfonamidation products of caryophyllene 石竹烯卤代磺化产物的骨架重排和结构
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-18 DOI: 10.1039/D5NJ03976B
Mikhail Yu. Moskalik, Ivan A. Garagan, Valentina S. Myasnikova, Tatyana N. Borodina and Bagrat A. Shainyan

The reactions of β-caryophyllene with sulfonamides in acetonitrile in the presence of N-bromo- and N-iodosuccinimide have been studied. With NBS, only 3-amidino-6-bromo-1,1,7-trimethyldecahydro-3a,7-methanocyclopenta[8]annulenes have been isolated. With NIS, some sulfonamides afford their isomeric iodine analogues, 1-amidino-9-iodo-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecanes, also as single products, whereas the other reagents give mixtures of both types of products. The yields vary from good to excellent, and the structure of five products was proved by X-ray analysis. The proposed mechanism involves halogenation of the endocyclic CC bond, subsequent intramolecular cyclization and either solvent interception by the formed carbocation or, prior to interception, four- to five-membered ring expansion. The experimentally observed stereo- and regioselectivity of the reaction is explained.

研究了在n -溴和n -碘琥珀酰亚胺存在下,β-石竹烯与磺胺类化合物在乙腈中的反应。在NBS中,只分离到3-氨基-6-溴-1,1,7-三甲基十氢- 3,7 -甲烷环戊烷[8]环烯。在NIS中,一些磺胺类化合物提供它们的同分异构体碘类似物,1-氨基-9-碘-4,4,8-三甲基三环[6.3.1.02,5]十二烷,也是作为单一产物,而其他试剂则提供两种类型产物的混合物。产率从好到优不等,并通过x射线分析证实了五种产物的结构。提出的机制包括内环CC键的卤化,随后的分子内环化和形成的碳正离子的溶剂拦截,或者在拦截之前,四到五元环扩张。对实验观察到的立体选择性和区域选择性进行了解释。
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引用次数: 0
Synthesis of microencapsulated thermal management materials via a chitosan grafting route for promoting applications in the medical field 壳聚糖接枝制备微囊化热管理材料,促进其在医疗领域的应用
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-17 DOI: 10.1039/D5NJ03835A
Qianzhe Zhang, Zehai Xu and Guoliang Zhang

To be safely and effectively applied in the medical field, microencapsulated phase change materials must be multifunctional with sufficient mechanical strength. In this work, a series of n-octadecane@chitosan-graft-poly(methyl methacrylate) microcapsules were designed and fabricated by using a chitosan-grafting technique to enhance the mechanical strength and antibacterial activity. The optimal microcapsules exhibited a typical core–shell structure, particle sizes below 5 µm, a large heat storage capacity (ΔHm = 195.69 J g−1) and a high encapsulation efficiency (80.47%). Furthermore, the microcapsules demonstrated excellent pressure resistance (∼3.22 MPa), high thermal stability (∼280 °C) and outstanding cycling thermal stability (with 96.53% of ΔHm retained after 100 cycles). Simultaneously, two types of medical applications were simulated, and the results demonstrated that the as-prepared P1-30 microcapsules performed outstandingly as a thermal manager for assisting medical treatments. Additionally, a trade-off model was constructed to analyze the relationship between encapsulation efficiency and yield, indicating the high effectiveness of our synthesis method in the microemulsion process. In summary, this article paves the way for broader applications of microencapsulated phase change materials in the medical field.

微胶囊化相变材料要安全有效地应用于医疗领域,就必须具有多功能和足够的机械强度。本文采用壳聚糖接枝技术设计并制备了一系列n-octadecane@chitosan-graft-poly(甲基丙烯酸甲酯)微胶囊,以提高其机械强度和抗菌活性。优化后的微胶囊具有典型的核壳结构,粒径小于5µm,蓄热能力大(ΔHm = 195.69 J g−1),包封效率高(80.47%)。此外,微胶囊表现出优异的耐压性(~ 3.22 MPa),高热稳定性(~ 280℃)和出色的循环热稳定性(100次循环后ΔHm保留96.53%)。同时,模拟了两种类型的医疗应用,结果表明制备的P1-30微胶囊作为辅助医疗的热管理器具有出色的性能。此外,建立了包封效率与产率之间的权衡模型,表明我们的合成方法在微乳工艺中具有较高的有效性。综上所述,本文为微胶囊化相变材料在医疗领域的更广泛应用铺平了道路。
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引用次数: 0
Theoretical investigation on carbazole-based self-assembled monolayer hole transport materials: the effect of substituent and anchoring groups 咔唑基自组装单层空穴输运材料的理论研究:取代基和锚定基的影响
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-17 DOI: 10.1039/D5NJ04207K
Jianbing Zhu, Yucheng Li, Yu Pei, Zhiheng Li, Xue-Hua Ding, Xueqin Ran, Kui Xu, Lei Yang and Yonghua Chen

Perovskite solar cells (PSCs) are a promising green energy technology, although further improvements in efficiency and operational stability are still required. In recent years, carbazole-based self-assembled monolayer (SAM) hole-transport materials (HTMs) have been widely employed as interfacial modifiers in PSCs, effectively reducing the defect density at the perovskite/HTM interface and thereby enhancing device performance. However, significant challenges remain in elucidating the origin of the enhanced hole mobility in these HTMs and its possible correlation with perovskite interfacial properties. In this work, a series of new SAM-type HTMs (BM1–BM7) were designed using carbazole as the core building unit, followed by a comprehensive theoretical investigation. Their optoelectronic properties, as well as the interfacial characteristics of perovskite/SAM heterojunctions, were evaluated using density functional theory (DFT) and compared with those of the widely adopted HTM, (4-(3,6-dimethyl-9H-carbazol-9-yl) butyl) phosphonic acid (Me-4PACz). The scope of the study covers ground-state geometries, crystal packing, charge-transport properties, UV-Vis absorption and fluorescence emission spectra, and interfacial interaction analyses of HTM/perovskite and HTM/ITO systems. Notably, a high hole mobility of up to 2.79 cm2 V−1 s−1 was achieved. All molecules, except BM4, exhibit favorable energy-level alignment with the perovskite absorber. Molecules possessing asymmetric π-extended structures show particularly strong adsorption at the perovskite interface. Overall, the results demonstrate that rational modulation of the conjugation degree and anchoring groups can substantially enhance charge-transport characteristics and interfacial performance, offering valuable insights for the development of high-performance HTMs.

钙钛矿太阳能电池(PSCs)是一种很有前途的绿色能源技术,尽管其效率和运行稳定性仍有待进一步提高。近年来,咔唑基自组装单层(SAM)空穴传输材料(HTMs)被广泛用作psc的界面改性剂,有效地降低了钙钛矿/HTM界面处的缺陷密度,从而提高了器件性能。然而,在阐明这些HTMs中增强的空穴迁移率的起源及其与钙钛矿界面性质的可能相关性方面仍然存在重大挑战。本文以咔唑为核心构建单元,设计了一系列新的sam型HTMs (BM1-BM7),并进行了全面的理论研究。利用密度泛函理论(DFT)评价了它们的光电性能以及钙钛矿/SAM异质结的界面特性,并与广泛采用的HTM(4-(3,6-二甲基- 9h -咔唑-9-基)丁基)膦酸(Me-4PACz)进行了比较。研究范围包括基态几何形状、晶体填充、电荷输运性质、UV-Vis吸收和荧光发射光谱,以及HTM/钙钛矿和HTM/ITO体系的界面相互作用分析。值得注意的是,空穴迁移率高达2.79 cm2 V−1 s−1。除BM4外,所有分子均与钙钛矿吸收剂表现出良好的能级排列。具有不对称π扩展结构的分子在钙钛矿界面上表现出特别强的吸附作用。总体而言,研究结果表明,合理调制共轭度和锚定基团可以显著提高材料的电荷输运特性和界面性能,为高性能材料的开发提供了有价值的见解。
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引用次数: 0
Photocatalytic oxidation of lignin model compounds to benzaldehyde and phenol: a preliminary study on extracted lignin 木质素模型化合物光催化氧化制苯甲醛和苯酚:提取木质素的初步研究
IF 2.5 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-12-17 DOI: 10.1039/D5NJ03780H
Xinwei Liu, Ruimeng You, Ziqi Feng, Jianyu Huo and Fengxia Sun

The conversion of lignin to aromatic compounds constitutes one of the core issues in the utilization of biomass resources. In this study, a metal-free solid acid as a catalyst induces the C–C/C–O bond cleavage of lignin to obtain high-yield monocyclic aromatic compounds, which have the potential for resource conversion. Among them, 2-phenoxy-1-phenylethanol was used as a model compound to explore the possible mechanism of the reaction.

木质素转化为芳香族化合物是生物质资源利用的核心问题之一。本研究以无金属固体酸为催化剂,诱导木质素的C-C / C-O键裂解,得到高产单环芳香族化合物,具有资源转化潜力。其中,以2-苯氧基-1-苯乙醇为模型化合物,探讨了反应的可能机理。
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New Journal of Chemistry
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