The Royal Society of Chemistry最新文献_第10页

Uptake of H¹⁴CO₃ ^-/¹⁴CO₃ ^2- by calcite: impact of ISA and chloride. 方解石对H14CO3 -/ 14co32 -的吸收：ISA和氯化物的影响。

IF 4.6 3区化学

RSC Advances Pub Date : 2025-10-15 eCollection Date: 2025-10-14 DOI: 10.1039/d5ra05547d

Rosa Ester Guidone, Nils Huber, Frank Heberling, Thomas Sittel, Natalia Palina, Florian Bocchese, Stéphane Brassinnes, Marcus Altmaier, Xavier Gaona

{"title":"Uptake of H14CO3 -/14CO3 2- by calcite: impact of ISA and chloride.","authors":"Rosa Ester Guidone, Nils Huber, Frank Heberling, Thomas Sittel, Natalia Palina, Florian Bocchese, Stéphane Brassinnes, Marcus Altmaier, Xavier Gaona","doi":"10.1039/d5ra05547d","DOIUrl":"https://doi.org/10.1039/d5ra05547d","url":null,"abstract":"The uptake of inorganic 14C (H14CO3 -/14CO3 2-) by calcite was investigated at pH ≈ 8.3 in the absence and presence of isosaccharinate ([ISA]tot = 10-5-0.2 M) and chloride ([NaCl]tot = 10-4-2.0 M). Calcite is representative of the last degradation stage of Portland cement, whereas ISA and chloride are components expected in low- and intermediate level short-lived waste (L/ILW-SL). A moderate 14C uptake is observed at short contact times, followed by a steady increase of the retention with time resulting in distribution ratios ≈ 103 L kg-1 at t = 60 days. This is explained by fast adsorption, followed by incorporation into the calcite structure through recrystallization phenomena. The minor impact of ISA and chloride on 14C uptake is possibly related to the formation of Ca-ISA complexes and the alteration of the surface properties of calcite. The modelling of the recrystallization process allows long-term predictions of the 14C uptake in the context of repositories for L/ILW-SL.","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"15 46","pages":"38762-38773"},"PeriodicalIF":4.6,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12525538/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergistic hydrolysis, coordination and hydrogen bond interactions in NIPS for underwater superoleophobic mesh-based oil/water separation. 水下超疏油网基油水分离NIPS的协同水解、配位和氢键相互作用。

IF 4.6 3区化学

RSC Advances Pub Date : 2025-10-15 eCollection Date: 2025-10-14 DOI: 10.1039/d5ra06305a

Yuxiang Liu, Yuchen Li, Congying He, Xin Yue, Shiming Hu, Hongyi Wang, Niaz Ali Khan, Chao Yang, Mengying Long

{"title":"Synergistic hydrolysis, coordination and hydrogen bond interactions in NIPS for underwater superoleophobic mesh-based oil/water separation.","authors":"Yuxiang Liu, Yuchen Li, Congying He, Xin Yue, Shiming Hu, Hongyi Wang, Niaz Ali Khan, Chao Yang, Mengying Long","doi":"10.1039/d5ra06305a","DOIUrl":"https://doi.org/10.1039/d5ra06305a","url":null,"abstract":"Constructing a durable, high-flux, and fouling-resistant coating on metal meshes without compromising their structural integrity remains a formidable challenge. Herein, we report a novel non-solvent induced phase separation (NIPS) strategy that enables the synchronous occurrence of antimony trichloride hydrolysis, metal-polyphenol coordination, and PVP-TA hydrogen bonding during membrane formation, realizing collaborative interface engineering of membrane formation and functionalization in a single step. The synergistic effect leads to the in situ growth of a robust superhydrophilic network on the metal mesh without destroying the substrate. The resulting membrane achieves a high flux (8000 L m-2 h-1) under gravity, along with excellent underwater self-cleaning ability and chemical stability. This work provides an efficient, time-saving, and economical method to prepare high flux and underwater self-cleaning wire mesh oil-water separation membranes.","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"15 46","pages":"38603-38611"},"PeriodicalIF":4.6,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12522111/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural basis of a 2-oxoglutarate-dependent heme-oxygenase-like enzyme HamA in fragin biosynthesis. 2-氧戊二酸依赖的血红素加氧酶样酶在fragin生物合成中的结构基础。

IF 4.6 3区化学

RSC Advances Pub Date : 2025-10-15 eCollection Date: 2025-10-14 DOI: 10.1039/d5ra05203c

Binbin Su, Tongtong Zhang, Yang Yu, Haiping Liu

引用次数: 0

First-principles investigation of LiSnAl and LiSiIn half-Heusler compounds for optoelectronic applications. 光电应用中LiSnAl和lisin半heusler化合物的第一性原理研究。

IF 4.6 3区化学

RSC Advances Pub Date : 2025-10-15 eCollection Date: 2025-10-14 DOI: 10.1039/d5ra04779j

Mohshina Binte Mansur, Tasmi Akter, Istiak Ahmed Ovi, Jahirul Islam, Wahidur Rahman Sajal

{"title":"First-principles investigation of LiSnAl and LiSiIn half-Heusler compounds for optoelectronic applications.","authors":"Mohshina Binte Mansur, Tasmi Akter, Istiak Ahmed Ovi, Jahirul Islam, Wahidur Rahman Sajal","doi":"10.1039/d5ra04779j","DOIUrl":"https://doi.org/10.1039/d5ra04779j","url":null,"abstract":"This study presents a comprehensive first-principles investigation into the structural, electrical, magnetic, mechanical, optical, and thermodynamic properties of two lithium-based half-Heusler semiconductors, LiSiIn and LiSnAl. Our findings confirm that both LiSiIn and LiSnAl possess a cubic C1b crystal structure (F4̄3m space group) and satisfy Born's stability criteria, confirming their mechanical stability. They exhibit indirect and narrow band gaps of 0.095 eV (LiSnAl) and 0.228 eV (LiSiIn) with GGA-PBE, and 0.517 eV (LiSnAl) and 0.591 eV (LiSiIn) with HSE06, indicating semiconducting behavior Charge density and Mulliken population analyses reveal a mixed ionic-covalent bonding, while negative Cauchy pressure indicate brittleness. LiSiIn demonstrates superior stiffness, deformation resistance, and fracture strength compared to LiSnAl. Optically, both compounds exhibit high dielectric constants, UV reflectivity (56-60%), and strong low-energy absorption, suggesting potential applications in capacitors, photovoltaics, and thermophotovoltaics. Phonon dispersion confirms dynamic stability, and thermodynamic results show low minimum thermal conductivities (∼0.006-0.007 W m-1 K-1) and high melting points (1003.46 K for LiSnAl, 1100.02 K for LiSiIn). The higher melting point of LiSiIn reflects stronger bonding, while LiSnAl's lower thermal conductivity favors thermal energy storage. Overall, both materials demonstrate multifunctional potential for next-generation energy and optoelectronic devices.","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"15 46","pages":"38562-38576"},"PeriodicalIF":4.6,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12525440/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Boosting energy storage density of lithium-ion hybrid capacitors via 3D graphene nanoflake integration. 三维石墨烯纳米片集成提高锂离子混合电容器的储能密度。

IF 4.6 3区化学

RSC Advances Pub Date : 2025-10-15 eCollection Date: 2025-10-14 DOI: 10.1039/d5ra06831b

Yu-Han Chou, Wan-Ying Wu, Jia-De Wei, Ting-Wei Wu, Wei-Shiuan Tseng

{"title":"Boosting energy storage density of lithium-ion hybrid capacitors via 3D graphene nanoflake integration.","authors":"Yu-Han Chou, Wan-Ying Wu, Jia-De Wei, Ting-Wei Wu, Wei-Shiuan Tseng","doi":"10.1039/d5ra06831b","DOIUrl":"https://doi.org/10.1039/d5ra06831b","url":null,"abstract":"To meet the growing global energy demand across applications such as electric vehicles, mobile devices, and household electricity, lithium-ion hybrid capacitors (LIHCs) offer a more ingenious design than traditional lithium-ion batteries or supercapacitors, delivering superior performance in both energy and power density. The introduction of conductive additives into activated carbon-based electrodes is an advanced strategy to further enhance the performance of energy storage devices. In this study, we demonstrate the integration of 3D graphene nanoflakes (GNFs) into LIHCs to achieve promising charge storage characteristics. GNFs in this work were synthesized via an efficient and environmentally friendly approach and integrated into LIHCs as an additive. Unlike conventional chemical vapor deposition (CVD), the proposed plasma-enhanced CVD technique enables the synthesis of highly conductive GNFs with controlled surface area and 3D architecture at much lower temperatures (<300 °C) in just 10 minutes, without the need for toxic gases or additional catalysts. The as-synthesized GNFs possess a uniform open 3D network with high conductivity, structural stability, as well as intrinsic hydrophilicity. With the assistance of GNFs, the LIHC exhibited substantial improvements in both capacity and energy density. The device incorporating 2.5 wt% GNF achieved an impressive capacity of 62.35 mAh g-1, along with advanced energy density of 115.58 Wh kg-1. These results surpass LIHCs with commercial Super P and achieve higher energy density than most reported LIHCs with similar architectures and electrodes. The optimized LIHC even demonstrates energy densities beyond the conventional limits of LIHCs, entering the performance regime of lithium-ion batteries. This study provides a clean and efficient approach that paves the way for next-generation LIHCs, delivering excellent energy densities without compromising power density.","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"15 46","pages":"38636-38645"},"PeriodicalIF":4.6,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12522198/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

NO-modulated triplet ground state and two-state antiaromaticity in BN-doped cyclobutadienes: a combined DFT and machine learning study. bn掺杂环丁二烯的no调制三重态基态和双态抗芳构性：DFT和机器学习的结合研究。

IF 2.7 3区化学

Organic & Biomolecular Chemistry Pub Date : 2025-10-15 DOI: 10.1039/d5ob01131k

Sajid Imran, Wenhao Wang, Yuan Gao, Jun Zhu

{"title":"NO-modulated triplet ground state and two-state antiaromaticity in BN-doped cyclobutadienes: a combined DFT and machine learning study.","authors":"Sajid Imran, Wenhao Wang, Yuan Gao, Jun Zhu","doi":"10.1039/d5ob01131k","DOIUrl":"https://doi.org/10.1039/d5ob01131k","url":null,"abstract":"Controlling aromaticity across electronic states is crucial for designing novel species. While aromaticity typically could be achieved in either the lowest singlet state (S0) or the lowest triplet state (T1), dual-state aromaticity or antiaromaticity remains less developed. Herein, we demonstrate that NO-substitution uniquely induces antiaromaticity in both S0 and T1 states of 1,2-BN-doped cyclobutadiene (1,2-BN-CBD), initially nonaromatic in S0 and weakly aromatic in T1. Unlike attachment to nitrogen or carbon, NO bonding to boron (2) induces two-state antiaromaticity, as confirmed by Nucleus-Independent Chemical Shift (NICS), Electron Localization Function (ELFπ), NICS-grid, and Isomerization Stabilization Energy (ISE) analyses. Furthermore, compounds with NO at boron (2 and 10) exhibit triplet ground states. Spin density mainly localizes on NO, driving antiaromaticity in T1. Principal Interaction Orbital (PIO) and Principal Interacting Spin Orbital (PISO) analyses reveal that exocyclic BN double bond formation enforces planarization and enables localization in the S0 and T1 states, leading to two-state antiaromaticity in 2. K-means clustering combined with principal component analysis (one of the most commonly used unsupervised machine learning algorithms) classified BN-doped CBDs based on their electronic and structural properties, uniquely isolating 2 due to its distinct substituent positions and aromaticity behaviors. These findings highlight an important role of the substituent position in tuning electronic and aromatic properties.","PeriodicalId":96,"journal":{"name":"Organic & Biomolecular Chemistry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297764","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

P-N switchable thermoelectric ionogels enabled by microphase separation for intelligent thermal sensing. 通过微相分离实现P-N可切换热电离子凝胶，用于智能热感测。

IF 10.7 2区材料科学

Materials Horizons Pub Date : 2025-10-15 DOI: 10.1039/d5mh01280e

Lie Chen, Cong Zhao, Xin Fu, Longhao Zhang, Xiaozheng Duan, Tianyi Zhao, Xuanbo Zhu, Mingjie Liu

{"title":"P-N switchable thermoelectric ionogels enabled by microphase separation for intelligent thermal sensing.","authors":"Lie Chen, Cong Zhao, Xin Fu, Longhao Zhang, Xiaozheng Duan, Tianyi Zhao, Xuanbo Zhu, Mingjie Liu","doi":"10.1039/d5mh01280e","DOIUrl":"https://doi.org/10.1039/d5mh01280e","url":null,"abstract":"Ionic thermoelectric (iTE) materials have emerged as powerful candidates for thermal sensing due to their high thermopowers, low thermal conductivity, and ease of production. However, the monotonic thermoelectric behavior of conventional iTE materials hinders their multi-scenario applications as thermal sensors, especially in the design of intelligent thermopiles that require feedback at certain temperatures. Here, we report an ionogel with bipolar switchable thermopowers from +7.71 to -3.77 mV K-1 induced by a lower critical solution temperature phase behavior. These thermoresponsive ionogels exhibit nonlinear thermal voltages once the phase separation occurs, which can be used for intelligent over-temperature protection sensors. Moreover, thermopiles with high-sensitive heat flux detection are prepared by integrating p-n pairs in series. A prototype wearable device integrated with 24 p-n pairs achieves a total thermopower of 0.22 V K-1 and a heat flux sensitivity of up to 2 V m W-1. These nonvolatile ionogels with bipolar switchable thermopower offer great prospects for applications such as intelligent thermal sensing.","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145290344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Machine learning (ML)-assisted development of 2D green catalysts to support sustainability. 机器学习（ML）辅助开发二维绿色催化剂以支持可持续性。

IF 10.7 2区材料科学

Materials Horizons Pub Date : 2025-10-15 DOI: 10.1039/d5mh01739d

Manshu Dhillon, Soumya Mahapatra, Adreeja Basu, Shyam S Pandey, Manpreet Singh Manna, Shantanu Bhattacharya, Basab Chakraborty, Ajeet Kaushik, Aviru Kumar Basu

{"title":"Machine learning (ML)-assisted development of 2D green catalysts to support sustainability.","authors":"Manshu Dhillon, Soumya Mahapatra, Adreeja Basu, Shyam S Pandey, Manpreet Singh Manna, Shantanu Bhattacharya, Basab Chakraborty, Ajeet Kaushik, Aviru Kumar Basu","doi":"10.1039/d5mh01739d","DOIUrl":"https://doi.org/10.1039/d5mh01739d","url":null,"abstract":"Advanced functional two-dimensional (2D) materials have emerged as efficient catalysts for promoting sustainability through the degradation of pollutants and gases. Their tailored features enable diverse catalytic applications, including photocatalysis, piezo-catalysis, and electrocatalysis; however, chemical synthesis of these materials remains a challenge. Therefore, green synthesis of these catalysts is an emerging focus wherein bio-derived and bio-acceptable bioactive catalysts can deal with environmental issues and overcome challenges associated with traditional routes. In this direction, the timely selection and optimization of green catalysts are key factors, requiring exploration through green chemistry and computational analysis. We believe that the involvement of machine learning (ML) in materials science can offer timely catalyst discovery through data-driven predictions and help in developing high-performance catalytic materials required for a sustainable environment. To cover such aspects, this article explores an ML-assisted investigation of efficient, green catalysts via adopting data-driven predictions, thereby assisting in the design and development of a catalyst with desired properties for piezo-catalysis, water splitting, and photocatalysis. This report explores the need for ML to forecast material properties, optimize reaction conditions, and find new catalysts by enhancing computational techniques, such as the density functional theory (DFT), that require a lot of resources. This is a new approach that faces some challenges, which are systematically discussed in this report. The outcomes of this report will serve as guidelines for scholars to explore ML-assisted development of green 2D catalysts, which are needed to achieve high-performance catalysis, thereby managing and maintaining a sustainable environment.","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":10.7,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145290362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A review of molecular probes for nickel(II) ion sensing. 镍离子传感分子探针研究进展。

IF 2.7 3区化学

Organic & Biomolecular Chemistry Pub Date : 2025-10-15 DOI: 10.1039/d5ob01388g

Sefiu Olalekan Olaleye

引用次数: 0

Electrosynthetic access to allyl sulfones via sulfonylation of allyl bromides. 通过烯丙基溴的磺化，电合成得到烯丙基砜。

IF 4.2 2区化学

Chemical Communications Pub Date : 2025-10-15 DOI: 10.1039/d5cc05175d

Xinyu Liu, Wei Jin, Zhenpu Wang, Fei Xue, Mengtao Ma, Weiwei Yao

引用次数: 0