Journal of Materials Chemistry A最新文献

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Unlocking high-efficiency energy storage: neodymium ferrite perovskite as a cathode catalyst for vanadium redox flow batteries 解锁高效储能:钒氧化还原液流电池的阴极催化剂——钕铁氧体钙钛矿
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-26 DOI: 10.1039/d5ta06257h
Rui Mu, Wei Zhang, Zhenhe Chang, Chaoyue Zhang, Baohui Wang, Hongjun Wu, Di Gu
{"title":"Unlocking high-efficiency energy storage: neodymium ferrite perovskite as a cathode catalyst for vanadium redox flow batteries","authors":"Rui Mu, Wei Zhang, Zhenhe Chang, Chaoyue Zhang, Baohui Wang, Hongjun Wu, Di Gu","doi":"10.1039/d5ta06257h","DOIUrl":"https://doi.org/10.1039/d5ta06257h","url":null,"abstract":"Developing efficient cathode catalysts is pivotal for advancing vanadium redox flow batteries (VRFBs). This study compares hydrothermal (H-NdFeO<small><sub>3</sub></small>@GF) and sol–gel (SG-NdFeO<small><sub>3</sub></small>@GF) synthesis of NdFeO<small><sub>3</sub></small> perovskite-decorated graphite felt, emphasizing structural and catalytic impacts. H-NdFeO<small><sub>3</sub></small>@GF features an ABO<small><sub>3</sub></small> perovskite framework with Nd/Fe occupying A/B-sites, forming a three-dimensional interconnected network-like mesoporous structure that enhances electron/ion transport and vanadium redox kinetics. At 150 mA cm<small><sup>−2</sup></small>, H-NdFeO<small><sub>3</sub></small>@GF exhibits smooth coulombic efficiency (CE) and energy efficiency (EE) profiles over 150 cycles, with a single-cycle capacity of 39.6 Ah L<small><sup>−1</sup></small> (outperforming SG-NdFeO<small><sub>3</sub></small>@GF's 26.2 Ah L<small><sup>−1</sup></small>). In rate capability evaluations across 80–250 mA cm<small><sup>−2</sup></small>, H-NdFeO<small><sub>3</sub></small>@GF retains ∼65.23% EE even at 250 mA cm<small><sup>−2</sup></small>, whereas SG-NdFeO<small><sub>3</sub></small>@GF and traditional GF (TGF) undergo more severe efficiency degradation. For long-cycle stability, H-NdFeO<small><sub>3</sub></small>@GF achieves a high EE of 78.87% (representing a 12.48% enhancement over TGF and a 4.28% improvement over SG-NdFeO<small><sub>3</sub></small>@GF) and sustains 1000 cycles at 150 mA cm<small><sup>−2</sup></small> with a minimal EE decay rate of 0.00352% per cycle. The work demonstrates that hydrothermal synthesis tailors perovskite crystallinity and carbon-matrix integration, which are critical for exposing active sites and improving durability. These findings underscore H-NdFeO<small><sub>3</sub></small>@GF as a high-performance VRFB cathode catalyst, offering a strategic pathway for scalable energy storage through synergistic structural and synthetic engineering.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"22 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141388","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
Correction: Oil/water separation membranes with a fluorine island structure for stable high flux 修正:油水分离膜采用氟岛结构,稳定高通量
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-26 DOI: 10.1039/d5ta90207j
Mingrui He, Panpan Wang, Runnan Zhang, Zhongyi Jiang, Xu He, Jun Ma
{"title":"Correction: Oil/water separation membranes with a fluorine island structure for stable high flux","authors":"Mingrui He, Panpan Wang, Runnan Zhang, Zhongyi Jiang, Xu He, Jun Ma","doi":"10.1039/d5ta90207j","DOIUrl":"https://doi.org/10.1039/d5ta90207j","url":null,"abstract":"Correction for “Oil/water separation membranes with a fluorine island structure for stable high flux” by Mingrui He <em>et al.</em>, <em>J. Mater. Chem. A</em>, 2021, <strong>9</strong>, 6905–6912, https://doi.org/10.1039/D0TA10197D.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"232 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141389","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 deep insight into the adsorption mechanisms of lithium-ion batteries thermal runaway gases onto Cu-decorated hBN for gas sensing application using DFT 利用DFT深入研究锂离子电池热失控气体在cu装饰hBN上的吸附机理,用于气敏应用
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta05706j
Anurag Bhandari, Nitin K. Puri, Piyush Dua, Rishu Chaujar
{"title":"A deep insight into the adsorption mechanisms of lithium-ion batteries thermal runaway gases onto Cu-decorated hBN for gas sensing application using DFT","authors":"Anurag Bhandari, Nitin K. Puri, Piyush Dua, Rishu Chaujar","doi":"10.1039/d5ta05706j","DOIUrl":"https://doi.org/10.1039/d5ta05706j","url":null,"abstract":"Lithium-ion batteries, due to their environmental friendliness and high energy capacity, are extensively used in the field of transportation and energy storage. However, the problem of thermal runaway in lithium-ion batteries has become a serious threat to humans. Therefore, looking at these issues, we have investigated the adsorption mechanism of thermal runaway gases (C2H4, CO, CO2, H2, and CH4) onto pristine hBN and Cu-doped hBN using the Density Functional Theory (DFT). The adsorption of C2H4, CO, CO2, H2, and CH4 gas molecules onto pristine hBN was physisorption, resulting in poor recovery time, charge transfer, selectivity and sensitivity. However, substitutional doping of the Cu atom at the B vacancy causes thermal runaway gases to be adsorbed chemically. DOS calculation showed that the adsorption of C2H4, CO, CO2, H2, and CH4 gas molecules reduces the band gap of the Cu doped hBN, indicating chemoresistive behaviour of Cu-doped hBN. Further, various other calculations, such as charge density differences, showed that C2H4, CH4, CO, CO2 and H2 gas act as electron donors and Cu-doped hBN as electron acceptors, whereas RDG calculation confirmed that weak vdW and strong attractive type of non-covalent interaction exist in the case of pristine hBN and Cu-doped hBN, respectively. Finally, our DFT results confirmed that Cu-doped hBN exhibits enhanced sensitivity and recovery time towards thermal runaway gases, thereby making Cu-doped hBN a potential candidate to be utilized as a sensing material in gas sensors to detect thermal runaway gases.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"42 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145141401","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
Enhancing Lewis acidic/basic activities of silicon anodes via amine-bridged polymeric copper phthalocyanines for high-performance lithium-ion batteries 氨基桥接聚合物铜酞菁增强高性能锂离子电池用硅阳极路易斯酸碱活性
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta05045f
Dongwan Kim, Minjun Bae, Seon Jae Hwang, Yujin Chang, Yonghwan Kim, Won Young An, Yuanzhe Piao
{"title":"Enhancing Lewis acidic/basic activities of silicon anodes via amine-bridged polymeric copper phthalocyanines for high-performance lithium-ion batteries","authors":"Dongwan Kim, Minjun Bae, Seon Jae Hwang, Yujin Chang, Yonghwan Kim, Won Young An, Yuanzhe Piao","doi":"10.1039/d5ta05045f","DOIUrl":"https://doi.org/10.1039/d5ta05045f","url":null,"abstract":"Silicon (Si) is one of the most promising anode materials for high-energy-density lithium-ion batteries (LiBs) due to its extremely high theoretical capacity (4200 mAh g<small><sup>−1</sup></small>) as well as natural abundance. However, drastic volume changes of Si particles upon lithiation/de-lithiation cause severe electrode pulverization and interfacial side reactions, hindering the practical adoption of Si anodes. Herein, the intrinsic challenges of Si anodes are efficiently addressed by enriching Lewis acidic/basic activities of Si particles. The interfacial chemistry regulation strategy applied herein capitalizes on the use of amine-bridged polymeric copper phthalocyanines (CuPPc-NH) as an artificial solid-electrolyte interphase (SEI) layer on Si particles. To be specific, CuPPc-NH contains both Lewis acidic and basic interactive sites, each of which can promote the decomposition of PF<small><sub>6</sub></small><small><sup>−</sup></small> and strongly chemisorb Li<small><sup>+</sup></small>, respectively. As a result, CuPPc-NH-coated Si (CuPPc-NH@Si) facilitates the formation of a salt-derived SEI enriched with LiF and accelerates Li<small><sup>+</sup></small> transport kinetics. Moreover, amine functional groups within CuPPc-NH can form hydrogen bonds with conventionally used poly(acrylic acid) binders, forming a robust interconnected network to improve the structural integrity of the CuPPc-NH@Si anode. These beneficial attributes directly translate into remarkable full-cell performances with both LiFePO<small><sub>4</sub></small> and LiNi<small><sub>0.8</sub></small>Co<small><sub>0.1</sub></small>Mn<small><sub>0.1</sub></small>O<small><sub>2</sub></small> cathodes at practical N/P ratios.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"79 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133586","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
Facile synthesis of Ru atom clusters on MXene nanosheets through gamma-ray radiation for plasma boosting hydrogen evolution reaction 用伽马射线辐射等离子体加速析氢反应在MXene纳米片上快速合成Ru原子团簇
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta05856b
Xueyan Que, Zeyu Zhang, Yicheng Wang, Junqing Bai, Jing Peng, Jiuqiang Li, Yue Wang, Maolin Zhai
{"title":"Facile synthesis of Ru atom clusters on MXene nanosheets through gamma-ray radiation for plasma boosting hydrogen evolution reaction","authors":"Xueyan Que, Zeyu Zhang, Yicheng Wang, Junqing Bai, Jing Peng, Jiuqiang Li, Yue Wang, Maolin Zhai","doi":"10.1039/d5ta05856b","DOIUrl":"https://doi.org/10.1039/d5ta05856b","url":null,"abstract":"Water electrolysis with limited hydrogen yield is the main method for producing green hydrogen, which shows enhancement when coupled with solar energy. MXenes are one of the promising materials with an intensity localized surface plasmon resonance (LSPR) effect for the utilization of infrared and visible wavelengths of the solar spectrum. In this work, Ru atom clusters were anchored on Ti<small><sub>3</sub></small>C<small><sub>2</sub></small>T<small><sub><em>x</em></sub></small> MXene nanosheets through gamma-ray radiation using hydrated electrons (e<small><sub>aq</sub></small><small><sup>−</sup></small>) as the reducing agent and Ti<small><sub>3</sub></small>C<small><sub>2</sub></small>T<small><sub><em>x</em></sub></small> itself as the oxidizing free radical scavenger to form Ru/Ti<small><sub>3</sub></small>C<small><sub>2</sub></small>T<small><sub><em>x</em></sub></small> catalysts. The as-synthesized catalysts perform enhanced activity in the hydrogen evolution reaction (HER) across all pH ranges under 808 nm near infrared (NIR) light illumination because of the plasmonic effect of Ti<small><sub>3</sub></small>C<small><sub>2</sub></small>T<small><sub><em>x</em></sub></small> nanosheets. Ru/Ti<small><sub>3</sub></small>C<small><sub>2</sub></small>T<small><sub><em>x</em></sub></small> with only 2.40 wt% Ru exhibits the highest HER activity under NIR light illumination with a Tafel slope of 141 mV dec<small><sup>−1</sup></small> and a current density enhancement of 3.56 mA cm<small><sup>−2</sup></small> at an overpotential of 200 mV. This work demonstrates the effectiveness of gamma-ray radiation for synthesizing atomically dispersed electrocatalysts with enhanced HER performance when coupled with the illumination of infrared light.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"19 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133589","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
Tuning Li/Al-LDHs nucleation and active sites toward enhanced lithium extraction 调整Li/Al-LDHs成核和活性位以增强锂萃取
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta06657c
Xiaoyu Wang, Ben Ma, Xuehui Shangguan, Qinglei Wang, Ping Li, Li Su, Yi Zhao, Yufei Wei, Haixin Zhang, Jie Gao, Faqiang Li
{"title":"Tuning Li/Al-LDHs nucleation and active sites toward enhanced lithium extraction","authors":"Xiaoyu Wang, Ben Ma, Xuehui Shangguan, Qinglei Wang, Ping Li, Li Su, Yi Zhao, Yufei Wei, Haixin Zhang, Jie Gao, Faqiang Li","doi":"10.1039/d5ta06657c","DOIUrl":"https://doi.org/10.1039/d5ta06657c","url":null,"abstract":"Lithium–aluminum layered double hydroxides (Li/Al-LDHs) have achieved successful industrial-scale application in lithium extraction from salt lakes due to their excellent structural stability, high selectivity and environmental friendliness. However, they suffer from limited adsorption capacity. Herein, this issue can be effectively resolved by precise regulation of the LDH nucleation strategy, thereby controlling oxygen species content. The Li/Al-LDHs are synthesized <em>via</em> a one-pot precipitation method, and the nucleation conditions, including Al/Li ratio, crystallization temperature and terminal pH, are systematically optimized through crystal growth analysis, adsorption performance evaluation, and structural stability characterization. The results confirm that the adsorption capacity of Li/Al-LDHs is critically dependent on the pH value attained at equilibrium. Notably, the terminal pH simultaneously governs Al(OH)<small><sub>3</sub></small> nucleation and Li<small><sup>+</sup></small> intercalation through oxygen speciation control. The elevated active oxygen content (38.65%) enhances hydrophilicity (contact angle 22.5°) and strengthens lithium-ion diffusion kinetics. The density functional theory (DFT) calculation further indicates that high levels of active oxygen (37.5%) facilitate low formation energy (−3.527 eV) and adsorption energies (−0.739 eV), confirming the correlation between the structure and Li active sites. What's more, the prepared Li/Al-LDHs show outstanding lithium adsorption performance with a maximum adsorption capacity of 13.42 mg g<small><sup>−1</sup></small> in East Taijinar salt-lake brine. The separation coefficients of Na<small><sup>+</sup></small>, K<small><sup>+</sup></small>, and Mg<small><sup>2+</sup></small> are 395.86, 140.89, and 121.69, respectively. This study provides vital insights for advancing high-performance aluminum-based lithium adsorbents.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"28 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133590","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
X BP index as a predictive tool for fast-charging performance of artificial graphite anodes in lithium-ion batteries X BP指数作为锂离子电池人工石墨阳极快速充电性能的预测工具
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta05433h
Zongxu Yao, Tianqi Xu, Rongmiao Zhang, Yutong Xie, Zhiqiang Tang, Wei Jiang, Yinshuang Guan, Qun Wei, Chenmin Liu, Yaxin Chen, Liang Dong, Jianguo Yang
{"title":"X BP index as a predictive tool for fast-charging performance of artificial graphite anodes in lithium-ion batteries","authors":"Zongxu Yao, Tianqi Xu, Rongmiao Zhang, Yutong Xie, Zhiqiang Tang, Wei Jiang, Yinshuang Guan, Qun Wei, Chenmin Liu, Yaxin Chen, Liang Dong, Jianguo Yang","doi":"10.1039/d5ta05433h","DOIUrl":"https://doi.org/10.1039/d5ta05433h","url":null,"abstract":"Artificial graphite has garnered significant interest as a high-rate anode material for lithium-ion batteries (LIBs). While previous studies suggest that expanding the graphite interlayer spacing can enhance rate capability, the direct correlation between precursor molecular structure and fast-charging performance remains insufficiently understood. Herein, the ratio of aromatic bridging carbon to peripheral aromatic carbon in the precursor—defined as <em>X</em><small><sub>BP</sub></small>—is proposed as a key structural descriptor. Its impact on interlayer spacing and high-rate lithium storage performance is systematically investigated. By selectively isolating macerals to obtain precursors with varying degrees of condensation, the reliability of <em>X</em><small><sub>BP</sub></small> is validated, and its role in constructing an ordered, micro-expanded layered structure with enhanced Li<small><sup>+</sup></small> diffusion kinetics is clarified. Specifically, as <em>X</em><small><sub>BP</sub></small> increases from 0.212 to 0.486, the 5C discharge capacity improves significantly from 92 to 201 mAh g<small><sup>−1</sup></small>, revealing a strong parabolic relationship. <em>In situ</em> XRD and GITT measurements demonstrate that BCG135 exhibits more complete phase transitions (LiC<small><sub>18</sub></small> → LiC<small><sub>12</sub></small> → LiC<small><sub>6</sub></small>) and faster Li<small><sup>+</sup></small> diffusion compared to commercial natural graphite (Gr), highlighting its superior fast-charging capability. This study not only deepens the understanding of lithium storage mechanisms in artificial graphite but also offers an effective strategy for designing next-generation carbon anodes for high-power LIBs.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"73 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133591","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
Defect-Engineered NiCo Hydroxide Nanostructures for Highly Efficient Electrocatalytic Glucose Oxidation to Formic Acid 用于高效电催化葡萄糖氧化制甲酸的缺陷工程羟基氧化镍纳米结构
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta05263g
Yaqiu Wang, Bin Li, Ming Tian, Jing Ma, Li Guo, Ming Xu, Tingting Cui
{"title":"Defect-Engineered NiCo Hydroxide Nanostructures for Highly Efficient Electrocatalytic Glucose Oxidation to Formic Acid","authors":"Yaqiu Wang, Bin Li, Ming Tian, Jing Ma, Li Guo, Ming Xu, Tingting Cui","doi":"10.1039/d5ta05263g","DOIUrl":"https://doi.org/10.1039/d5ta05263g","url":null,"abstract":"Coupling electrocatalytic hydrogen production with glucose oxidation to value-added oxygenates enables energy-efficient and cost-effective hydrogen generation with enhanced practicality. However, rationally regulating the surface defect structure of electrocatalyst to improve the catalytic performance still remains a great challenge. Herein, we design a NiCo layered double hydroxide (D-NiCo(OH)<small><sub><em>x</em></sub></small>) catalyst with abundant oxygen vacancies (V<small><sub>O</sub></small>) and metal vacancies (V<small><sub>M</sub></small>) through a one-step hydrothermal method coupled with an alkaline treatment strategy. The as-synthesized D-NiCo(OH)<small><sub><em>x</em></sub></small> catalyst exhibits excellent glucose oxidation reaction (GOR) performances, achieving a current density of 200 mA cm<small><sup>-2</sup></small> at 1.33 V (vs. RHE) with a formic acid (FA) Faradaic efficiency (FE) of 92% at 1.36 V (vs. RHE), which is much higher than that of NiCo-LDH without defects (denoted as NiCo(OH)<small><sub><em>x</em></sub></small>) and superior to most previously reported non-noble metal electrocatalysts. Systematic studies reveal that dual vacancies enhance substrate adsorption while V<small><sub>O</sub></small> promotes C-C bond cleavage, collectively optimizing reaction kinetics and accounting for the excellent catalytic performance. This work provides new insights into the synergy of dual vacancies for enhancing substrate adsorption and accelerating C-C bond cleavage, advancing its application in biomass valorization and hydrogen production.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"2 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133592","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
Exploring the guest–host relationship for zeolite Y: a synergistic structural and theoretical investigation 探索Y沸石的主客关系:一个协同结构和理论研究
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta04948b
Agnieszka Seremak, Ruben Goeminne, Izar Capel Berdiell, Lars F. Lundegaard, Veronique Van Speybroeck, Stian Svelle
{"title":"Exploring the guest–host relationship for zeolite Y: a synergistic structural and theoretical investigation","authors":"Agnieszka Seremak, Ruben Goeminne, Izar Capel Berdiell, Lars F. Lundegaard, Veronique Van Speybroeck, Stian Svelle","doi":"10.1039/d5ta04948b","DOIUrl":"https://doi.org/10.1039/d5ta04948b","url":null,"abstract":"Understanding the mobility and distribution of cations in the presence of additional guest species within the zeolite framework is inherently very complex because several thermal and chemical processes occur simultaneously. In this study, the dehydration of zeolite Na-Y was studied using <em>in situ</em> powder X-ray diffraction (XRD). The crystal structure parameters, both the evolution of lattice parameters and the occupancies of sodium at specific positions in the model, were monitored upon heating. A complementary computational study was performed to understand interactions between the framework, cations, and water at the molecular level. Grand Canonical Monte Carlo (GCMC) simulations provided initial insights into water adsorption. Machine Learning Potentials (MLPs) were then trained to the <em>ab initio</em> Potential Energy Surface (PES) using a deep neural network, modeling the dynamics of the framework and cations at various water loadings. Strong agreement between computational results and experimental data reveal that upon dehydration, zeolite Na-Y initially contracts due to water removal, but subsequently expands as sodium cations migrate to the double 6-membered rings (site I). This study demonstrates significant benefits of integrating parametric Rietveld refinement and Machine Learning assisted Molecular Dynamics simulations in understanding dynamic behavior of guest molecules in nanoporous materials at operating conditions and interpreting complex and convoluted experimental data.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"31 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133588","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
Colloid-like MXene/phenolic resin composite films with multi-interface architectures for enhanced light-to-heat conversion 胶体状MXene/酚醛树脂复合薄膜,具有多界面结构,用于增强光热转换
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2025-09-25 DOI: 10.1039/d5ta05544j
Qing Zeng, Mengxi Han, Jianlin Zhou, Yongjin Liu, Ruizheng Zhao, Xinhua Hu, Bo You, Limin Wu
{"title":"Colloid-like MXene/phenolic resin composite films with multi-interface architectures for enhanced light-to-heat conversion","authors":"Qing Zeng, Mengxi Han, Jianlin Zhou, Yongjin Liu, Ruizheng Zhao, Xinhua Hu, Bo You, Limin Wu","doi":"10.1039/d5ta05544j","DOIUrl":"https://doi.org/10.1039/d5ta05544j","url":null,"abstract":"Designing complex multi-interface architectures on photothermal materials—to enhance internal light reflection and absorption while reducing surface reflection—has proven to be an effective strategy for improving light-to-heat conversion efficiency. In this study, a colloid-like thin film with superior photothermal performance was fabricated <em>via</em> a facile method by incorporating γ-glycidoxypropyltrimethoxysilane (GPTS)-modified MXene (S-MXene) into a phenolic resin matrix. The phenolic resin underwent <em>in situ</em> crosslinking with the GPTS modifier grafted on the MXene surface and was rapidly cured under heat, allowing the nanosheets to retain their colloidal dispersion state even within the solidified matrix. In this system, the uniformly dispersed and well-exfoliated S-MXene nanosheets fully exploited their inherently large specific surface area, forming abundant interfaces with the resin matrix. These interfaces facilitated efficient light capture and enhanced light-to-heat conversion <em>via</em> internal multi-interface reflection. Colloid-like films containing 5 wt% of the modified filler and having ∼30 μm thickness exhibited high light-to-heat conversion efficiency (94%) along with favorable optical properties, including negligible transmittance, reflectance below 5%, and imaging clarity comparable to that of colloidal dispersions. Additionally, effective medium theory calculations confirmed that the films exhibited light absorption behavior similar to that of homogeneous or colloidal systems. Furthermore, the encapsulating resin markedly suppressed MXene oxidation, enabling the films to retain over 80% of their initial temperature rise under solar irradiation after six months of ambient exposure. This work presents a scalable and robust strategy for fabricating colloid-like MXene–resin composite films with promising applications in anti-glare coatings, thermal insulation, wearable electronics, and optoelectronic devices.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":"12 1","pages":""},"PeriodicalIF":11.9,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145133587","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}
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