New Journal of Chemistry最新文献

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Theoretical studies on the antioxidant potency and mechanism of natural pterocarpans 天然翼龙葵的抗氧化作用及其机理的理论研究
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-18 DOI: 10.1039/D6NJ01118G
Ta-Qiu Wang, Yun-Sheng Xue, Xiao-Wei Fan, Feng-Wei Ai and Xue-Hai Ju
{"title":"Theoretical studies on the antioxidant potency and mechanism of natural pterocarpans","authors":"Ta-Qiu Wang, Yun-Sheng Xue, Xiao-Wei Fan, Feng-Wei Ai and Xue-Hai Ju","doi":"10.1039/D6NJ01118G","DOIUrl":"https://doi.org/10.1039/D6NJ01118G","url":null,"abstract":"<p >Pterocarpans are fused tetracyclic compounds with benzofuran and benzopyran rings. Some experimental results have shown their antioxidant activities, but the relevant mechanism has not been clearly established so far. In this study, we employed density functional theory (DFT) and molecular docking methods to perform a computational study on the antioxidant activity and mechanism of a series of pterocarpans. Four potential radical-scavenging mechanisms, formal hydrogen atom transfer (fHAT), single electron transfer followed by proton transfer (SET–PT), sequential proton loss electron transfer (SPLET), and sequential proton loss hydrogen atom transfer (SPLHAT), were investigated. The bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) of pterocarpans in the gas phase and solvents were calculated. Energy diagrams and the related transition-state structures of the reactions between <strong>6</strong> and the hydroperoxyl radical were constructed to further uncover the radical-trapping details. Moreover, the binding potential toward Keap1 was preliminarily assessed using molecular docking studies, and the possible binding modes were explored. The order of anti-radical ability predicted theoretically in this work is <strong>6</strong> &gt; <strong>7</strong> &gt; <strong>8</strong> &gt; <strong>4</strong> &gt; <strong>5</strong> &gt; <strong>3</strong> &gt; <strong>1</strong> &gt; <strong>2</strong>, which is consistent with the existing experimental results. The obtained results show that fHAT is the most favorable mechanism in the gas phase and nonpolar solvents, while in polar media mixed mechanisms involving SPLET and SPLHAT are the most thermodynamically favorable pathways. The studied pterocarpans, particularly compounds <strong>6–8</strong>, are proposed to be promising antioxidants with both radical-scavenging activity and potential Keap1 binding capacity.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 23","pages":" 9850-9862"},"PeriodicalIF":2.5,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247638","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
A green, recyclable COF-366 SPE electrode and Ni/urea metallic DES electrolyte to prevent Ni NPs loss in electro-organic Sonogashira carboxylation coupling 绿色可回收的COF-366 SPE电极和Ni/尿素金属DES电解质防止电有机Sonogashira羧化偶联中Ni NPs的损失
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-18 DOI: 10.1039/D6NJ01285J
Zaman Abdalhussein Ibadi Alaridhee, Ibrahim K. Alsulami, Yuldash Takhirov, Abdulrahman A. Almehizia, Elyor Berdimurodov, Khasan Berdimuradov, Rasulbek Eshmetov, Dilafruz Kholmurodova, Fazila Nurjanova, Shodiya Kodirberganova and Raouf Hassan
{"title":"A green, recyclable COF-366 SPE electrode and Ni/urea metallic DES electrolyte to prevent Ni NPs loss in electro-organic Sonogashira carboxylation coupling","authors":"Zaman Abdalhussein Ibadi Alaridhee, Ibrahim K. Alsulami, Yuldash Takhirov, Abdulrahman A. Almehizia, Elyor Berdimurodov, Khasan Berdimuradov, Rasulbek Eshmetov, Dilafruz Kholmurodova, Fazila Nurjanova, Shodiya Kodirberganova and Raouf Hassan","doi":"10.1039/D6NJ01285J","DOIUrl":"https://doi.org/10.1039/D6NJ01285J","url":null,"abstract":"<p >One of the major challenges in chemical and electrochemical processes is the corrosion and leaching of metal NPs, in addition to the widespread use of hazardous solvents and reagents that may ultimately be released into the environment and wastewater streams. These issues not only increase production costs but also significantly elevate wastewater treatment expenses and environmental burdens. To overcome these limitations, a sustainable electrocatalytic system based on COF-366 and a Ni/urea metallic deep eutectic solvent (MDES) was designed. The developed MDES represents a cost-effective alternative for both precious and earth-abundant metals, such as Ni and Cu. In this electrocatalytic platform, MDES serves multifunctionally as the solvent, electrolyte, catalyst, and co-catalyst. Meanwhile, COF-366, owing to its high specific surface area and porous structure, acts as a CO gas trap and promotes the exchange of Ni ions with MDES. This synergistic interaction enhances catalytic stability, suppresses metal leaching, and prevents the migration of metal species into the environment. The proposed system is reusable, operates under solvent-free or non-hazardous conditions, and effectively prevents the release of metal NPs, solvents, and reagents into the environment, thereby complying with the principles of green and sustainable chemistry. The catalytic performance of this system was evaluated in the electrochemical Sonogashira carboxylation coupling reaction under mild conditions (room temperature, 1.5 h, 12 mA). The methodology afforded good to excellent yields (90–98%) for the synthesis of 1,3-diphenylprop-2-yn-1-one derivatives <strong>4(a–l)</strong>. COF-366, MDES, and the synthesized products were comprehensively characterized by <small><sup>1</sup></small>H NMR, <small><sup>13</sup></small>C NMR, FT-IR, SEM, EDS, CV, TGA, BET surface area analysis, XPS, CHN elemental analysis, and melting point determination.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 21","pages":" 9217-9236"},"PeriodicalIF":2.5,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148060581","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
Electronic descriptors and periodic trends in graphene/LDH-based nanocarriers for breast cancer drug delivery 用于乳腺癌药物递送的石墨烯/ ldh纳米载体的电子描述符和周期性趋势
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-18 DOI: 10.1039/D6NJ01136E
Kaixuan Hu, Yafei Luo, Yan Cheng, Xinmin Wang, Yuting Song, Chen Fan, Xia Jiang, Jianping Hu and Ting Luo
{"title":"Electronic descriptors and periodic trends in graphene/LDH-based nanocarriers for breast cancer drug delivery","authors":"Kaixuan Hu, Yafei Luo, Yan Cheng, Xinmin Wang, Yuting Song, Chen Fan, Xia Jiang, Jianping Hu and Ting Luo","doi":"10.1039/D6NJ01136E","DOIUrl":"https://doi.org/10.1039/D6NJ01136E","url":null,"abstract":"<p >Nanomaterials have emerged as promising candidates for drug delivery in cancer therapy because of their ability to reduce off-target side effects. However, the rational design of novel, high-efficiency drug delivery systems (DDSs) that synergistically improve therapeutic performance and bioefficacy remains a major challenge in medicinal nanotechnology. In this work, a systematic first-principles investigation of three architecturally distinct graphene-based nanocarrier families, namely layered double hydroxide/graphene heterobilayers (LDH@G), single transition-metal-doped graphene (M@G), and their hybrid composites (LDH@G-M), was performed to establish structure–activity relationships for breast cancer drug delivery. Specifically, M3N-type layered double hydroxides (M3N-LDHs, where M and N denote distinct transition metal atoms) were identified as key structural regulatory components, while metal-graphene interfacial interaction was confirmed as a critical indicator for nanocarrier optimization. Screening 29 transition-metal dopants across six clinically relevant breast cancer drugs revealed a universal periodic first-increase-then-decrease trend in adsorption energy within each transition-metal period, which can be rationalized within d-band center theory. For gemcitabine specifically, the Bader charge and d-orbital population on the metal dopant act as effective linear descriptors of adsorption energy, providing a practical electronic-structure-based screening route. Together, these results offer valuable theoretical and practical guidance for developing next-generation nanocarriers for targeted breast cancer drug delivery.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 21","pages":" 9188-9202"},"PeriodicalIF":2.5,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148060579","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
The extraction and separation performance of two amide-acid ligands toward actinides 两种酰胺酸配体对锕系元素的萃取分离性能
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-18 DOI: 10.1039/D6NJ00131A
Haojun Zhao, Junli Wang, Yao Liu, Qi Chen, Tiansheng He, Haocheng Yi, Yuhang Le, Xiaoyun Guo, Baole Li, Hui Wang, Wentao Wang and Taihong Yan
{"title":"The extraction and separation performance of two amide-acid ligands toward actinides","authors":"Haojun Zhao, Junli Wang, Yao Liu, Qi Chen, Tiansheng He, Haocheng Yi, Yuhang Le, Xiaoyun Guo, Baole Li, Hui Wang, Wentao Wang and Taihong Yan","doi":"10.1039/D6NJ00131A","DOIUrl":"https://doi.org/10.1039/D6NJ00131A","url":null,"abstract":"<p >Actinide separation is pivotal to resolving spent nuclear fuel reprocessing bottlenecks for nuclear power development, and the development of efficient and environmentally friendly extraction technology is crucial to meet the growing demands. This work investigates how different central atoms between oxygen and nitrogen in amide-acid ligands affect their extraction performance for actinides, aiming to facilitate the design and development of advanced ligands for the selective separation of actinides. For this purpose, <em>N</em>,<em>N</em>-di(2-ethylhexyl) diglycolamic acid (HDEHDGA, HA) and <em>N</em>,<em>N</em>-di(2-ethylhexyl)-<em>N</em>-methyliminodiacetic acid monoamide (HDEHNDGA, HB) were synthesized. Their extraction behaviors toward key actinides, U(<small>VI</small>), Pu(<small>IV</small>) and Am(<small>III</small>), were evaluated <em>via</em> slope analysis, FT-IR and DFT calculations. At HNO<small><sub>3</sub></small> concentrations in the range of 0.01–1 M, the distribution ratio of HA in 1-octanol extracting Pu(<small>IV</small>) can reach 113, with separation factors of 500 for Pu(<small>IV</small>)/U(<small>VI</small>) and 120 for Pu(<small>IV</small>)/Am(<small>III</small>). For HB, the Pu(<small>IV</small>)/Am(<small>III</small>) and U(<small>VI</small>)/Am(<small>III</small>) separation factors are as high as 4000 and 750. Spectroscopic and thermodynamic studies revealed distinct coordination modes and thermal behaviors of HA and HB: HA binds <em>via</em> C<img>O and C–O–C in an exothermic process, whereas HB coordinates through C<img>O without the central nitrogen atom in an endothermic manner. These findings clarify the coordination properties of amide-acid ligands and provide a foundation for advancing actinide separation technologies.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 21","pages":" 9179-9187"},"PeriodicalIF":2.5,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148060578","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
A highly effective extraction method for tea essential oil by microwave-assisted hydrodistillation for antioxidant application 一种高效的微波辅助加氢蒸馏法提取抗氧化茶叶精油的方法
IF 2.6 3区 化学
New Journal of Chemistry Pub Date : 2026-05-18 DOI: 10.1039/D6NJ00981F
Zening Wang, Changtong Lu, Gaolei Xi, Yibo Ning, Xueying Cao, Lei Li, Haoyang Chen, Zhifei Chen, Yongzhen Zhao, Tianxin Shen, Tao Jia and Xiuhua Zhao
{"title":"A highly effective extraction method for tea essential oil by microwave-assisted hydrodistillation for antioxidant application","authors":"Zening Wang, Changtong Lu, Gaolei Xi, Yibo Ning, Xueying Cao, Lei Li, Haoyang Chen, Zhifei Chen, Yongzhen Zhao, Tianxin Shen, Tao Jia and Xiuhua Zhao","doi":"10.1039/D6NJ00981F","DOIUrl":"https://doi.org/10.1039/D6NJ00981F","url":null,"abstract":"<p >Plant essential oils have become an important research hotspot in the field of natural products due to their excellent antioxidant activity. Maojian essential oil (MJEO) has shown significant research and development value due to its potential antioxidant mechanism. In response to the problems of high energy consumption and low efficiency in traditional extraction processes, this study used microwave-assisted hydrodistillation (MAHD) to extract MJEO. Based on single-factor experiments, response surface methodology (RSM) was applied to optimize the extraction parameters. The chemical composition of the obtained essential oil was subsequently analyzed using gas chromatography-mass spectrometry (GC-MS). The results showed that the extraction yield of MJEO was 0.1225% under the conditions of a microwave power of 406 W and a solid-to-liquid ratio of 1 : 4.1 g mL<small><sup>−1</sup></small>, and the CO<small><sub>2</sub></small> emission of essential oil extracted by MAHD was reduced by 77.75% compared with traditional hydrodistillation (HD). GC-MS analysis showed that 32 components were isolated from MJEO, with linalool being the most abundant. The results of the antioxidant activity assay demonstrated that MJEO has an effective ability to scavenge free radicals. The above research findings provide an important theoretical basis for the high value utilization of medicinal plant resources. The application of MAHD technology not only significantly enhanced the extraction efficiency of MJEO but also offered scientific support for the comprehensive utilization of Maojian tea resources and the high-quality development of the tea industry, possessing both significant academic value and practical significance.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 25","pages":" 10652-10661"},"PeriodicalIF":2.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336709","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
Synthesis of graphene oxide/citric acid/sodium alginate composite aerogel beads for high adsorption of methylene blue 高吸附亚甲基蓝的氧化石墨烯/柠檬酸/海藻酸钠复合气凝胶珠的合成
IF 2.6 3区 化学
New Journal of Chemistry Pub Date : 2026-05-18 DOI: 10.1039/D6NJ00578K
Bin Luo, Jing Xu, Ruan Chi, Junxia Yu, YingYing Liu and Qingbiao Zhao
{"title":"Synthesis of graphene oxide/citric acid/sodium alginate composite aerogel beads for high adsorption of methylene blue","authors":"Bin Luo, Jing Xu, Ruan Chi, Junxia Yu, YingYing Liu and Qingbiao Zhao","doi":"10.1039/D6NJ00578K","DOIUrl":"https://doi.org/10.1039/D6NJ00578K","url":null,"abstract":"<p >In this study, porous three-dimensional graphene oxide/citric acid/sodium alginate (GO/CA/SA) aerogel microspheres were prepared <em>via</em> a cross-linking and freeze-drying method using graphene oxide (GO), citric acid (CA), and sodium alginate (SA) as raw materials, and were applied for the adsorption of methylene blue (MB). The GO/CA/SA aerogel beads were characterized by X-ray diffraction (XRD), Fourier-transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TG), scanning electron microscopy (SEM), zeta potential, energy-dispersive spectroscopy (EDS), and X-ray photoelectron spectroscopy (XPS). Adsorption experiments revealed that the adsorption capacity of GO/CA/SA for MB reached a very high value of 994 mg g<small><sup>−1</sup></small>. The adsorption behavior conformed to the Langmuir isotherm model. For a low MB concentration of 100 mg L<small><sup>−1</sup></small>, adsorption onto GO/CA/SA essentially reached equilibrium within 120 min, achieving an adsorption capacity of 175 mg g<small><sup>−1</sup></small> and a removal efficiency of 87.5%, following a pseudo-second-order kinetic model. Combined with thermodynamic parameters, the adsorption process was identified as a spontaneous exothermic reaction dominated by chemisorption. Further analysis by XPS, FT-IR, and zeta potential confirms that the adsorption mechanisms of MB onto GO/CA/SA included hydrogen bonding, π–π interactions, and electrostatic forces. Moreover, in the presence of the anionic dye methyl orange (MO), the neutral dye rhodamine B (RhB), and humic acid (HA), GO/CA/SA retained good adsorption performance and selectivity toward MB. Using ethanol for desorption, GO/CA/SA were reused for five adsorption–desorption cycles with a MB removal &gt;90% and an adsorption capacity &gt;180 mg g<small><sup>−1</sup></small>. GO/CA/SA aerogel beads demonstrate great potential as efficient adsorbents for the removal of MB from wastewater.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 24","pages":" 10028-10039"},"PeriodicalIF":2.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285317","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
Catalytic hydrogenation of HMF over nitrogen–phosphorus–sulfur tri-doped molybdenum-based catalysts 氮磷硫三掺杂钼基催化剂催化HMF加氢
IF 2.6 3区 化学
New Journal of Chemistry Pub Date : 2026-05-15 DOI: 10.1039/D6NJ00699J
Qian Xu, Tongqi Ye, Xin Yao, Rulong Zhou, Jie Ren and Yuewen Ye
{"title":"Catalytic hydrogenation of HMF over nitrogen–phosphorus–sulfur tri-doped molybdenum-based catalysts","authors":"Qian Xu, Tongqi Ye, Xin Yao, Rulong Zhou, Jie Ren and Yuewen Ye","doi":"10.1039/D6NJ00699J","DOIUrl":"https://doi.org/10.1039/D6NJ00699J","url":null,"abstract":"<p >This work presents a novel “one-pot” method for synthesizing tri-doped catalysts, successfully constructing a nitrogen, phosphorus, and sulfur tri-doped molybdenum-based catalyst (NPS-Mo). The synergistic effects between Mo and multiple heteroatoms on the hydrogenation of 5-hydroxymethylfurfural (HMF) were systematically investigated, thereby achieving a high 5-methylfurfural (5-MF) selectivity of 97.6% and a high space-time yield (STY) of 974.7 mg g<small><sub>cat</sub></small><small><sup>−1</sup></small> h<small><sup>−1</sup></small> under atmospheric-pressure fixed-bed conditions. Dynamic characterization and analysis revealed that the co-coordination of N, P, and S constitutes the origin of the high catalytic activity, with the high-entropy effect induced by the multi-element system further contributing to enhanced catalytic performance. DFT calculations further demonstrate that the co-coordination of N, P, and S optimizes the adsorption energies of H<small><sub>2</sub></small> and HMF on the active sites.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 24","pages":" 10236-10246"},"PeriodicalIF":2.6,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148285363","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
Application of various ylides in the [4+1] cycloaddition of enaminothiones and N-thioacylformamidines for constructing substituted thiophenes and thiazoles 氨基硫酮和n -硫酰基甲脒在[4+1]环加成反应中的应用
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-15 DOI: 10.1039/D6NJ01052K
Yuhang Sun, Junjie Wang, Jiangwei Wen, Xiaowen Qu, Daoshan Yang and Kelu Yan
{"title":"Application of various ylides in the [4+1] cycloaddition of enaminothiones and N-thioacylformamidines for constructing substituted thiophenes and thiazoles","authors":"Yuhang Sun, Junjie Wang, Jiangwei Wen, Xiaowen Qu, Daoshan Yang and Kelu Yan","doi":"10.1039/D6NJ01052K","DOIUrl":"https://doi.org/10.1039/D6NJ01052K","url":null,"abstract":"<p >The [4+1] cycloaddition of enaminothiones and <em>N</em>-thioacylformamidines with various ylides has been developed. Various products of useful thiophenes and thiazoles were constructed in 61–84% yields. Synthetic applications and preliminary mechanistic investigations were carried out to gain a deeper understanding of this transformation. This strategy provides an alternative approach for the synthesis of thiophene and thiazole derivatives, and features diverse coupling substrates as well as simple, easy-to-use, metal-catalyst-free reaction conditions.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 22","pages":" 9328-9332"},"PeriodicalIF":2.5,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148193730","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
Regulation of competitive adsorption and reaction barriers for amine-based CO2 capture on metal-doped carbon nanotubes: molecular simulation and DFT study 金属掺杂碳纳米管上胺基CO2捕获的竞争吸附和反应障碍调控:分子模拟和DFT研究
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-15 DOI: 10.1039/D6NJ01384H
Tongtong Wang, Zhenyu Jia, Fei Xu, Xin Song and Lina Sun
{"title":"Regulation of competitive adsorption and reaction barriers for amine-based CO2 capture on metal-doped carbon nanotubes: molecular simulation and DFT study","authors":"Tongtong Wang, Zhenyu Jia, Fei Xu, Xin Song and Lina Sun","doi":"10.1039/D6NJ01384H","DOIUrl":"https://doi.org/10.1039/D6NJ01384H","url":null,"abstract":"<p >Global warming, driven by excessive CO<small><sub>2</sub></small> emissions, urgently demands efficient CO<small><sub>2</sub></small> capture technologies. Monoethanolamine (MEA)-based absorption is widely applied in industry but is plagued by high energy consumption, solvent loss, and strong competitive adsorption of H<small><sub>2</sub></small>O. Carbon nanotubes (CNTs) are promising modifiers; however, the effects of CNT size and metal doping on MEA–H<small><sub>2</sub></small>O systems remain unclear. Herein, grand canonical Monte Carlo (GCMC) and density functional theory (DFT) simulations were conducted to investigate the adsorption behaviors of CO<small><sub>2</sub></small>, H<small><sub>2</sub></small>O, and MEA, as well as the reaction mechanisms, on four armchair CNTs (CNT-6/8/10/15) and Fe/Al-doped CNT-10. The results indicate that CNT-10 exhibits optimal adsorption performance. Fe and Al doping significantly suppresses H<small><sub>2</sub></small>O adsorption, changes the adsorption priority to MEA &gt; CO<small><sub>2</sub></small> &gt; H<small><sub>2</sub></small>O, and promotes MEA–CO<small><sub>2</sub></small> interaction. Fe doping reduces the MEA–CO<small><sub>2</sub></small> reaction energy barrier to 42.39 kJ mol<small><sup>−1</sup></small>, which is lower than that of Al doping (65.36 kJ mol<small><sup>−1</sup></small>). This work provides a theoretical basis for the design of high-efficiency, low-energy CNT-modified MEA CO<small><sub>2</sub></small> capture systems.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 23","pages":" 9834-9842"},"PeriodicalIF":2.5,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148247636","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
MOF-derived hollow multi-shell NiCo2O4 spheres as high-performance cathodes for alkaline aqueous Zn batteries mof衍生的空心多壳NiCo2O4球作为碱性水锌电池的高性能阴极
IF 2.5 3区 化学
New Journal of Chemistry Pub Date : 2026-05-15 DOI: 10.1039/D6NJ00425C
Jingliang Wang, Xiaoyu Cheng, Dechao Chen, Jiaqi Yu, Zailai Xie and Changsheng Cao
{"title":"MOF-derived hollow multi-shell NiCo2O4 spheres as high-performance cathodes for alkaline aqueous Zn batteries","authors":"Jingliang Wang, Xiaoyu Cheng, Dechao Chen, Jiaqi Yu, Zailai Xie and Changsheng Cao","doi":"10.1039/D6NJ00425C","DOIUrl":"https://doi.org/10.1039/D6NJ00425C","url":null,"abstract":"<p >The development of high-performance cathode materials is crucial yet highly challenging for aqueous alkaline zinc batteries (AZBs). Herein, hollow multi-shell NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small> spheres (NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small>-HMSs) with three to four interconnected shells were prepared through controllable thermal treatment of a metal–organic framework (MOF) precursor. Benefiting from their high specific surface area and unique hollow multi-shell architecture, these nanostructured oxides facilitate efficient electrolyte penetration and rapid ion/electron transport, while simultaneously exposing abundant electrochemically active sites, thereby enabling a markedly enhanced capacity. When assembled into a NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small>-HMSs//Zn battery, the cathode delivers a high specific capacity of 152.8 mAh g<small><sup>−1</sup></small> at 2 A g<small><sup>−1</sup></small> and outstanding cycling durability, retaining 121.1 mAh g<small><sup>−1</sup></small> after 500 cycles at 6 A g<small><sup>−1</sup></small>, markedly outperforming its single-shelled NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small> counterpart. The resulting device further achieves an energy density up to 264.3 Wh kg<small><sup>−1</sup></small> and a power density up to 24.7 kW kg<small><sup>−1</sup></small>, demonstrating a favorable balance between energy output and rate capability. Electrochemical analyses reveal reduced interfacial resistance and mixed capacitive/diffusion-controlled charge storage with a pronounced surface-controlled contribution at elevated scan rates, consistent with accelerated reaction kinetics enabled by the multi-shell architecture. This work highlights that rational multi-shell structural engineering provides an effective route to improve energy/power characteristics and cycling stability of NiCo<small><sub>2</sub></small>O<small><sub>4</sub></small>-based cathodes for alkaline aqueous Zn batteries.</p>","PeriodicalId":95,"journal":{"name":"New Journal of Chemistry","volume":" 21","pages":" 9111-9119"},"PeriodicalIF":2.5,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148060573","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}
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