Nanoscale最新文献

筛选
英文 中文
Nanoscale Chemical Characterization of Functionalized Graphene by Heterodyne AFM-IR and Chemical Force Microscopy 外差AFM-IR和化学力显微镜表征功能化石墨烯的纳米尺度化学性质
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-24 DOI: 10.1039/d5nr01862e
Reiji Kumagai, Mariko Takahashi, Nozomu Suzuki, Kenji Hirai, Hirohmi Watanabe, Hiroshi Uji-i, Yasuhiko Fujita
{"title":"Nanoscale Chemical Characterization of Functionalized Graphene by Heterodyne AFM-IR and Chemical Force Microscopy","authors":"Reiji Kumagai, Mariko Takahashi, Nozomu Suzuki, Kenji Hirai, Hirohmi Watanabe, Hiroshi Uji-i, Yasuhiko Fujita","doi":"10.1039/d5nr01862e","DOIUrl":"https://doi.org/10.1039/d5nr01862e","url":null,"abstract":"Nanoscale analysis is of critical importance for understanding and engineering the functional properties of advanced materials, particularly in applications requiring precise control of surface chemistry. In this work, we present a powerful strategy to probe the nanoscale heterogeneity of chemical functional species on graphene by combining heterodyne AFM-based infrared (AFM-IR) microscopy and chemical force microscopy (CFM). AFM-IR provides nanoscale-resolved chemical fingerprint information, enabling direct characterization of surface functional species, while complementary CFM reveals specific surface chemical interaction at the nanoscale with surface morphology. This combined approach successfully visualizes the nanoscale heterogeneity of chemical functional species on graphene introduced by a liquid-phase photoinduced covalent modification (PICM) method. Specifically, our results reveal that oxidative functional groups such as carboxyl, hydroxyl, and epoxide groups are relatively uniformly distributed across the PICM-modified regions. In contrast, methoxy groups form nanosized domains concentrated at the center of the PICM regions. This study represents the first successful molecular fingerprint visualization of nanoscale heterogeneity in functional groups introduced on graphene surfaces. As this method is fundamentally applicable to a wide range of sample systems—including other 2D atomic layer materials, polymers, and biological samples—, our work provides significant implications for both basic science and industrial applications.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"32 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144370820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Impacts of Localized Charge Accumulation on Photocurrent Dynamics in Metal-MoS2 Contacts 局部电荷积累对金属- mos2触点光电流动力学的影响
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-24 DOI: 10.1039/d4nr04610b
Deogkyu Choi, Seungho Bang, Juchan Lee, Chaewon Lee, jieun Jo, Young Joo Yu, Chan Kwon, Hayoung Ko, Ki Kang Kim, Jin Ho Ahn, Eun Kyu Kim, Mun Seok Jeong
{"title":"Impacts of Localized Charge Accumulation on Photocurrent Dynamics in Metal-MoS2 Contacts","authors":"Deogkyu Choi, Seungho Bang, Juchan Lee, Chaewon Lee, jieun Jo, Young Joo Yu, Chan Kwon, Hayoung Ko, Ki Kang Kim, Jin Ho Ahn, Eun Kyu Kim, Mun Seok Jeong","doi":"10.1039/d4nr04610b","DOIUrl":"https://doi.org/10.1039/d4nr04610b","url":null,"abstract":"Monolayer molybdenum disulfide (1L-MoS<small><sub>2</sub></small>) has attracted a lot of attention due to its excellent electrical and optoelectronic properties. However, the challenge remains the instability of the metal-semiconductor junction, which greatly affects the performance of the drain/source contacts. Despite the promising potential offered by 1L-MoS<small><sub>2</sub></small> as an ultrathin two-dimensional semiconductor, its optoelectronic performance is often compromised by contact issues at the metal-semiconductor junctions. Especially, the localized charge accumulation (LCA) can cause barrier height fluctuation, which affects carrier transport and activated trap states. In this study, we use photocurrent mapping to investigate photocurrent reduction and its optoelectronic properties depending on device position. The results show a significant reduction in the photoresponsivity and photodetectivity of the LCA region compared to the channel. Moreover, the decay time of the LCA region was approximately twice as long compared to the channel, indicating the presence of deep traps leading to slow switching. This investigation highlights the significant role of photo-generated LCA region affecting metal-semiconductor junctions in degrading optoelectronics performance. It also provides a critical understanding necessary for engineering next-generation optoelectronics based on 2D semiconductors.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"17 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144370904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Efficient photochemical production of H2O2 on carbon nitride photocatalysts with optimized multi-synergistic effect of enhanced visible-light absorption, charge separation, and surface kinetics 在氮化碳光催化剂上高效光化学生产H2O2,增强可见光吸收、电荷分离和表面动力学的优化多重协同效应
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-23 DOI: 10.1039/d5nr01427a
Jiaqiao Hu, Xing Wang, Xingang Kong, Shinobu Uemura, Takafumi Kusunose, Yasuhiro Tanaka, Qi Feng
{"title":"Efficient photochemical production of H2O2 on carbon nitride photocatalysts with optimized multi-synergistic effect of enhanced visible-light absorption, charge separation, and surface kinetics","authors":"Jiaqiao Hu, Xing Wang, Xingang Kong, Shinobu Uemura, Takafumi Kusunose, Yasuhiro Tanaka, Qi Feng","doi":"10.1039/d5nr01427a","DOIUrl":"https://doi.org/10.1039/d5nr01427a","url":null,"abstract":"Photochemical production of hydrogen peroxide (H2O2) using visible-light response photocatalysts offers a sustainable green strategy. In this study, the g-C3N4-based (CN) photocatalysts for the photochemical production of H2O2were facilely synthesized through multi-step calcination and alkali metal ion intercalation processes. The n-π* electronic transition was achieved by disrupting the symmetrical planar of the heptazine layers to enhance visible-light absorption. The alkali metal ion intercalations greatly enhanced photocatalytic activities of CN by redshift in the π-π* electronic transitions in visible-light and introduction of cyano groups into the photocatalysts. In the alkali metal ion intercalated photocatalysts, the K+-intercalated photocatalyst demonstrates the greatest photocatalytic efficiency because of its effective introduction of cyano groups into the CN structure, which enhances the kinetics of O2 reduction reaction on the photocatalyst surface by reducing the interfacial charge-transfer resistance. A gradient energy band structure was introduced into the photocatalyst by a gradient K+-doping, which improved the charge separation efficiency. The photocatalyst with the optimized multi-synergistic effect of improved visible-light absorption, charge separation, and surface kinetics achieved a H2O2 production rate of 2720 µM/h under simulated sunlight, which is 64 times higher than that of the photocatalyst prepared by traditional thermal decomposition process. This study offers a straightforward approach to designing of high-efficiency CN photocatalysts for the photochemical H2O2 production.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"50 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Recent progress in outermost surface engineering for solar panels 太阳能电池板外表面工程的最新进展
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-23 DOI: 10.1039/d5nr00621j
Yicai Wang, Junhui He
{"title":"Recent progress in outermost surface engineering for solar panels","authors":"Yicai Wang, Junhui He","doi":"10.1039/d5nr00621j","DOIUrl":"https://doi.org/10.1039/d5nr00621j","url":null,"abstract":"Recently, there has been significant interest and research in anti-reflective, anti-smudge, and light conversion coatings for the glass covers of solar cells. These coatings offer several advantages, such as improving the efficiency of solar cells in harnessing sunlight and converting it into power, protecting against ultraviolet (UV) damage and dust buildup, and prolonging the lifespan of solar cells. This paper briefly outlines the basic concepts and current developments in anti-reflection, anti-smudge, and spectrum regulation technologies. It then provides a comprehensive overview of recent research progress in these coatings, including multifunctional options. Finally, the paper discusses the challenges and emerging trends related to the practical application of multifunctional coatings on the surfaces of solar cells to enhance understanding in this area and facilitate its future development.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"26 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 smart nanocomposite system for controlled insulin release and glucose sensing in diabetes management 一种在糖尿病管理中控制胰岛素释放和葡萄糖传感的智能纳米复合系统
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-23 DOI: 10.1039/d5nr01437a
Dan Wang, Yaoyao Wang, Wilson Dumisani Gamuchirai Dube, Jiarong Zhang, Jie Gao, Xue Tang, Gisèle Ineza Urujeni, Yajie Zhang, Linjie Zhao, Hua He, Deli Xiao, Pierre Dramou
{"title":"A smart nanocomposite system for controlled insulin release and glucose sensing in diabetes management","authors":"Dan Wang, Yaoyao Wang, Wilson Dumisani Gamuchirai Dube, Jiarong Zhang, Jie Gao, Xue Tang, Gisèle Ineza Urujeni, Yajie Zhang, Linjie Zhao, Hua He, Deli Xiao, Pierre Dramou","doi":"10.1039/d5nr01437a","DOIUrl":"https://doi.org/10.1039/d5nr01437a","url":null,"abstract":"Diabetes is a global health challenge, driving the need for novel solutions in glucose monitoring and insulin delivery. Here, we present a next-generation glucose-responsive nanocomposite, ZIF-8@Ins-GOx/AuNCs, designed for simultaneous controlled insulin release and real-time glucose sensing. This dual-functional system synergistically integrates zeolite imidazolate framework-8 (ZIF-8), glucose oxidase (GOx), and gold nanoclusters (AuNCs), creating a highly efficient platform for personalized diabetes management. The nanocomposite exhibits an impressive glucose detection range (2.50–200 mM) with high sensitivity (LOD = 0.80 mM), offering unprecedented accuracy for early diagnosis and monitoring. In addition, it demonstrates a glucose-triggered insulin release profile with exceptional encapsulation efficiency (90%) and sustained release under hyperglycemic conditions. Comprehensive <em>in vitro</em> studies reveal excellent biocompatibility, with cell viability greater than 80% at concentrations up to 22.2 mM, highlighting the safety for potential clinical use. This work represents a significant leap forward in the development of adaptive drug delivery systems, offering a versatile, scalable platform with the potential to revolutionize not only diabetes treatment but also broader biomedical applications demanding precise, self-regulated therapeutic interventions.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"269 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Molecular additive-driven control of Cu/Cu₂O nanoparticle growth on mesoporous silica for enhanced photocatalytic hydrogen production 分子添加剂驱动的Cu/Cu₂O纳米颗粒在介孔二氧化硅上生长以增强光催化制氢
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-23 DOI: 10.1039/d5nr02191j
Santosh V Mohite, Artavazd Kirakosyan, Kwangchan An, Yeong Seok Shim, Jihoon Choi, Yeonho Kim
{"title":"Molecular additive-driven control of Cu/Cu₂O nanoparticle growth on mesoporous silica for enhanced photocatalytic hydrogen production","authors":"Santosh V Mohite, Artavazd Kirakosyan, Kwangchan An, Yeong Seok Shim, Jihoon Choi, Yeonho Kim","doi":"10.1039/d5nr02191j","DOIUrl":"https://doi.org/10.1039/d5nr02191j","url":null,"abstract":"Size-controlled cuprous oxide-based nanoparticles (NPs) are promising materials for enhancing visible-light-driven photocatalytic hydrogen production by increasing the number of Cu+ surface-active sites. This study investigates the role of molecular additives in the growth of Cu/Cu₂O NPs on mesoporous silica (m-SiO2) templates. The molecular additives, cetyltrimethylammonium bromide (CTAB), ascorbic acid (AA), and citric acid (CA) are analyzed for their ability to modify the zeta potential of m-SiO₂, facilitating the adsorption of Cu⁺ ions. The modified surface effectively controlled the interaction between Cu⁺ ions and the m-SiO₂ surface through the influence of molecular additives. The CTAB system facilitates a rapid nanoparticle (NP) growth rate and significant aggregation, thereby promoting Cu⁺ ion adsorption and subsequent larger NP formation. In contrast, CA provides better control over NPs formation, preventing aggregation through Cu²⁺ chelation and stabilizing it on the mesoporous voids of silica. Furthermore, the intensity ratio of metallic Cu to Cu₂O is the lowest value of 0.47 in the CA system, indicating a higher Cu₂O content compared to CTAB and AA systems. It was observed that the CTAB and AA systems are more favorable for the formation of metallic Cu in the NPs. As a result, the CA system achieves a 5-fold increase in hydrogen production rate under visible light compared to the CTAB system. These findings highlight the critical role of molecular additives in tailoring NPs growth and photocatalytic performance.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"177 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341330","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Advancing Electrocatalytic CO₂ Reduction: Key Strategies for Scaling Up to Industrial Applications 推进电催化二氧化碳减排:扩大工业应用的关键战略
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-23 DOI: 10.1039/d5nr01624j
Lei Wang, Yimin A. Wu
{"title":"Advancing Electrocatalytic CO₂ Reduction: Key Strategies for Scaling Up to Industrial Applications","authors":"Lei Wang, Yimin A. Wu","doi":"10.1039/d5nr01624j","DOIUrl":"https://doi.org/10.1039/d5nr01624j","url":null,"abstract":"Electrocatalytic CO₂ reduction (eCO2RR) to high value-added C2+ products offers a highly promising pathway toward carbon neutrality and sustainable energy storage. However, the limited activity of current catalysts and the suboptimal configuration of reaction systems hinder the achievement of high C2+ selectivity and long-term operational stability, falling short of industrial application requirements. In this review, we take a unique perspective to examine recent advances in the functional design of catalysts and the optimization of reactor systems. We highlight that rational catalyst design can enhance C2+ product selectivity, while optimization of reactor components can improve system stability. The integration of innovative technologies with system-level optimization holds great potential to advance the scalability and economic feasibility of eCO2RR. This review bridges the gap between fundamental research and industrial application of eCO2RR, offering critical insights to guide its development as a practical and scalable technology. Keywords: Electrocatalytic CO2 reduction, C2+ products, product selectivity, system optimization, industrial applications.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"144 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Rashba effect modulation in two-dimensional A2B2Te6 (A = Sb, Bi; B = Si, Ge) materials via charge transfer 二维A2B2Te6 (A = Sb, Bi)中的Rashba效应调制B = Si, Ge)材料通过电荷转移
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-23 DOI: 10.1039/d4nr04601c
Haipeng Wu, Qikun Tian, Jinghui Wei, Ziyu Xing, Guangzhao Qin, Zhenzhen Qin
{"title":"Rashba effect modulation in two-dimensional A2B2Te6 (A = Sb, Bi; B = Si, Ge) materials via charge transfer","authors":"Haipeng Wu, Qikun Tian, Jinghui Wei, Ziyu Xing, Guangzhao Qin, Zhenzhen Qin","doi":"10.1039/d4nr04601c","DOIUrl":"https://doi.org/10.1039/d4nr04601c","url":null,"abstract":"Designing two-dimensional (2D) Rashba semiconductors, exploring the underlying mechanism of Rashba effect, and further proposing efficient and controllable approaches are crucial for the development of spintronics. On the basis of first-principles calculations, we here theoretically design all possible types (typical, inverse, and composite) of Janus structures and successfully achieve numerous ideal 2D Rashba semiconductors from a series of five atomic-layer A2B2Te6 (A = Sb, Bi; B = Si, Ge)materials. Considering the different Rashba constant αR and its modulation trend under external electric field, we comprehensively analyze the intrinsic electric field Ein in terms of work function, electrostatic potential, dipole moment, and inner charge transfer. Inspired by the quantitative relationship between charge transfer and the strength of Ein and even the αR, we propose a straightforward strategy of introducing a single adatom onto the surface of 2D monolayer to introduce and modulate the Rashba effect. Lastly, we also examine the growth feasibility and electronic structures of the Janus Sb2Ge2Se3Te3 system and Janus-adsorbed systems on a 2D BN substrate. Our work not only conducts a detailed analysis of A2B2Te6-based Rashba systems, but also proposes a new strategy for efficiently and controllably modulating the αR through the reconfiguration of charge transfer.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"101 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144370865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
CMOS-Integrable Ambipolar Tellurene nanofilm-based Negative Differential Transconductance Transistor for Multi-Valued Logic Computing 用于多值逻辑计算的cmos可积双极性碲纳米膜负差分跨导晶体管
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-21 DOI: 10.1039/d5nr01748c
Jihoon Huh, Bolim You, Yuna Kim, Mino Yang, Unjeong Kim, Myung Gwan Hahm, Min-Kyu Joo, Moonsang Lee
{"title":"CMOS-Integrable Ambipolar Tellurene nanofilm-based Negative Differential Transconductance Transistor for Multi-Valued Logic Computing","authors":"Jihoon Huh, Bolim You, Yuna Kim, Mino Yang, Unjeong Kim, Myung Gwan Hahm, Min-Kyu Joo, Moonsang Lee","doi":"10.1039/d5nr01748c","DOIUrl":"https://doi.org/10.1039/d5nr01748c","url":null,"abstract":"Despite growing interest, the development of nanomaterial-based ternary inverters has often been hindered by the requirement for complex structures, which limit scalability and integration. In this study, we present a complementary metal oxide semiconductor (CMOS)-compatible ambipolar Te nanofilm-based transistor with negative differential transconductance (NDT), which presents considerable potential for multi-valued logic computing without requiring a complicated fabrication process. The hydrothermally synthesized Te nanoflakes, encapsulated with an Al₂O₃ thin film via thermal atomic layer deposition, exhibited ambipolar behavior with distinct NDT characteristics. They are driven by Fermi level modulation and doping profile transitions, thereby supporting transitions through hole diffusion, band-to-band tunneling, and electron conduction. A Te transistor-based ternary inverter successfully demonstrated three stable logic states with a clear intermediate voltage state between the binary \"0\" and \"1\" states. We believe that this work highlights the potential of Te-based NDT transistors for next-generation computing architectures that can be implemented in high-data-density and energy-efficient operations.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"7 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Potential relationship of spin magnetic moment with thermal conductivity and catalytic performance in Fe-Co bimetallic catalysts: a machine-learning interatomic potential and density functional theory study. Fe-Co双金属催化剂中自旋磁矩与热导率和催化性能的势关系:机器学习原子间势和密度泛函理论研究。
IF 6.7 3区 材料科学
Nanoscale Pub Date : 2025-06-20 DOI: 10.1039/d5nr01565k
Yuxi Zhu,Zhenqian Chen
{"title":"Potential relationship of spin magnetic moment with thermal conductivity and catalytic performance in Fe-Co bimetallic catalysts: a machine-learning interatomic potential and density functional theory study.","authors":"Yuxi Zhu,Zhenqian Chen","doi":"10.1039/d5nr01565k","DOIUrl":"https://doi.org/10.1039/d5nr01565k","url":null,"abstract":"The thermal transport properties of catalysts are important for the stable operation of proton exchange membrane fuel cells. In this study, density functional theory and moment tensor potentials are used to solve the Boltzmann transport equation and investigate the thermal transport properties of various designed configurations of Fe-Co bimetallic catalysts, which are the most promising non-noble metal catalysts for the oxygen reduction reaction (ORR). It is found that the velocity of the phonon group in the y direction is always higher than that in the x direction, which leads to the anisotropic thermal conductivity of these catalysts. The uniformity of the thermal conductivity exhibited by bimetallic catalysts is better than that of single-metal atom catalysts. In the designed configurations, G-FeCoN6-3 is found to show a high thermal conductivity value (55.57-376.98 W m-1 K-1), which is even higher than that of G-FeN4 (35.66-132.75 W m-1 K-1). The analysis of phonon transport properties shows that the difference in thermal conductivity is mainly due to the difference in the phonon lifetime. The results indicate that thermal conductivity is governed by low-frequency phonons and the size effects are intensified in bimetallic catalysts. It is revealed from results on electronic structures that the low thermal conductivity may be related to the existence of band gaps in valence bands. Furthermore, these structures exhibit superior electrical conductivities with values of 0.98-2.2 × 104 Ω-1 m-1. Additionally, through the results of the maximum electron thermal conductivity of these structures, it is revealed that the thermal conductivity of these catalysts is mainly dominated by the lattice thermal conductivity. Finally, a potential relationship of spin magnetic moment with the thermal conductivity and catalytic performance is revealed.","PeriodicalId":92,"journal":{"name":"Nanoscale","volume":"12 1","pages":""},"PeriodicalIF":6.7,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144328908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信