Nanoscale Horizons最新文献

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In situ interfacial engineering of 1D Bi2S3/2D g-C3N4 heterostructures for antibiotics degradation in aqueous media via light mediated peroxymonosulfate activation† 光介导过氧单硫酸盐活化降解抗生素的1D Bi2S3/2D g-C3N4异质结构的原位界面工程
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-21 DOI: 10.1039/D5NH00265F
Muhammad Mateen, Guanrong Chen, Na Guo and Wee Shong Chin
{"title":"In situ interfacial engineering of 1D Bi2S3/2D g-C3N4 heterostructures for antibiotics degradation in aqueous media via light mediated peroxymonosulfate activation†","authors":"Muhammad Mateen, Guanrong Chen, Na Guo and Wee Shong Chin","doi":"10.1039/D5NH00265F","DOIUrl":"10.1039/D5NH00265F","url":null,"abstract":"<p >Interfacial engineering between metal sulfides (MS) and graphitic carbon nitride (g-C<small><sub>3</sub></small>N<small><sub>4</sub></small>) offers a promising strategy to design semiconductors for the efficient degradation of persistent water pollutants. However, conventional multi-step methods used to prepare MS/g-C<small><sub>3</sub></small>N<small><sub>4</sub></small> heterostructures often result in weak interfacial interactions between the building blocks, thereby leading to inefficient charge separation and sub-optimal catalytic performance. To overcome this limitation, we present here a novel single-step strategy for the <em>in situ</em> preparation of 1D Bi<small><sub>2</sub></small>S<small><sub>3</sub></small>(<em>n</em>)/2D g-C<small><sub>3</sub></small>N<small><sub>4</sub></small> heterostructures, producing intimate interactions between the 1D and 2D architectures as evidenced by experimental and theoretical findings. Remarkably, these robust interfacial interactions establish a strong internal electric field (IEF), favoring spatial separation of high charge flux at the 1D/2D interface <em>via</em> an S-scheme mechanism. Importantly, the lowered charge transfer barrier at the interface speeds up the activation kinetics of peroxymonosulfate (PMS) and O<small><sub>2</sub></small>, to achieve a high tetracycline degradation efficiency of 98.5% with a rate constant of 0.06 min<small><sup>−1</sup></small>. DFT calculation results reveal that the effective coupling between the 1D/2D counterparts induced a charge redistribution and electron density accumulation at the interface, facilitating cleavage of the O–O bond in PMS and O<small><sub>2</sub></small>. Furthermore, DFT calculations identified a unique PMS adsorption configuration on Bi sites and revealed the competence of S atoms in activating the peroxide bond in PMS. This work offers a cost-effective and environmentally friendly approach for the rational engineering of interfacial interactions in MS/g-C<small><sub>3</sub></small>N<small><sub>4</sub></small> heterostructures, enabling highly efficient applications in energy and environmental remediation.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 10","pages":" 2397-2410"},"PeriodicalIF":6.6,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144673331","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
Upscaled wood@MoS2/Fe3O4 bulk catalysts for sustainable catalytic water pollutant removal† 升级wood@MoS2/Fe3O4本体催化剂可持续催化去除水污染物。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-16 DOI: 10.1039/D5NH00274E
Lingli Zhu, Wei Ren, Ya Liu, Zhong-Shuai Zhu, Shuang Zhong, Shaobin Wang and Xiaoguang Duan
{"title":"Upscaled wood@MoS2/Fe3O4 bulk catalysts for sustainable catalytic water pollutant removal†","authors":"Lingli Zhu, Wei Ren, Ya Liu, Zhong-Shuai Zhu, Shuang Zhong, Shaobin Wang and Xiaoguang Duan","doi":"10.1039/D5NH00274E","DOIUrl":"10.1039/D5NH00274E","url":null,"abstract":"<p >Advanced oxidation processes (AOPs) play a pivotal role in purifying contaminated water and securing drinking water safety. Transition metal-based materials are highly effective AOP catalysts, while their applications are limited by their poor stability in the oxidative environment. In this study, we developed a composite catalyst, molybdenum disulfide/ferric oxide (MoS<small><sub>2</sub></small>/Fe<small><sub>3</sub></small>O<small><sub>4</sub></small>), to evaluate its catalytic performance and explore its underlying mechanisms in peroxymonosulfate activation. The powder composite was successfully loaded onto an engineered wood substrate, creating a monolith wood@MoS<small><sub>2</sub></small>/Fe<small><sub>3</sub></small>O<small><sub>4</sub></small> composite for large-scale practical applications. The engineered bulk catalyst exhibits exceptional versatility and stability in wastewater treatment, maintaining nearly 100% removal efficiency over continuous operation for 144 hours. These findings underscore the significant potential of wood-loaded nanomaterials for cost-effective wastewater treatment.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 10","pages":" 2447-2453"},"PeriodicalIF":6.6,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144726133","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 transferrin-targeted nanoplatform for MRI-guided visualization and potent suppression of tumors and pulmonary metastatic lesions† 转铁蛋白靶向纳米平台,用于mri引导可视化和有效抑制肿瘤和肺转移性病变。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-16 DOI: 10.1039/D5NH00325C
Liya Tian, Pengju Ma, Wenxiu Zhuang, Yinlong Xu, Lihua Pang, Kai Guo, Ke Ren, Xueli Xu, Xiao Sun and Shunzhen Zheng
{"title":"A transferrin-targeted nanoplatform for MRI-guided visualization and potent suppression of tumors and pulmonary metastatic lesions†","authors":"Liya Tian, Pengju Ma, Wenxiu Zhuang, Yinlong Xu, Lihua Pang, Kai Guo, Ke Ren, Xueli Xu, Xiao Sun and Shunzhen Zheng","doi":"10.1039/D5NH00325C","DOIUrl":"10.1039/D5NH00325C","url":null,"abstract":"<p >While targeted theranostics for cancer remains a pivotal research frontier, conventional ligand conjugation strategies exhibit persistent limitations in off-target accumulation and suboptimal tumor specificity, ultimately failing to achieve reliable detection of early-stage lesions or metastatic nodules while demonstrating insufficient therapeutic payload delivery. In this study, the manganese sulfide (MnS) nanoplatform was synthesized using transferrin (Tf) with tumor-targeting properties as a carrier by a simple fabrication method. Notably, compared to clinically prevalent Gd-based contrast agents, Tf–MnS exhibited superior <em>T</em><small><sub>1</sub></small>-weighted magnetic resonance imaging (MRI) contrast performance, with the longitudinal relaxation (<em>r</em><small><sub>1</sub></small>) reaching 7.5253 mM<small><sup>−1</sup></small> s<small><sup>−1</sup></small>, which was significantly higher than 3.2915 mM<small><sup>−1</sup></small> s<small><sup>−1</sup></small> of Gd-DTPA, and in the MRI of subcutaneous tumors and lung metastatic lesions in mice, the maximum relative signal-to-noise ratios reached 46.33% and 40.33%, respectively. Remarkably, upon reaching the acidic tumor microenvironment, Tf–MnS disintegrated to release Mn<small><sup>2+</sup></small> ions and hydrogen sulfide (H<small><sub>2</sub></small>S). The Mn<small><sup>2+</sup></small> ions participated in Fenton-like reactions to produce cytotoxic hydroxyl radicals, while H<small><sub>2</sub></small>S concurrently inhibited catalase enzyme activity, thereby alleviating the insufficiency of the hydrogen peroxide substrate and amplifying the therapeutic outcome. This synergistic mechanism endowed Tf–MnS with a self-enhanced anti-tumor effect, inhibiting both lung metastatic lesions and subcutaneous tumors in mice of the Tf–MnS group, with a tumor inhibition rate of 54.26%. Collectively, this work proposes an innovative strategy for integrating accurate diagnosis and self-augmented therapy of tumors and lung metastatic lesions into a unified nanoplatform, offering a promising methodology for precision oncology.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 10","pages":" 2422-2433"},"PeriodicalIF":6.6,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697056","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
Unraveling interfacial interactions in reduced Nb2CTx/GO heterostructures for highly stable and transparent narrow-band photoelectrochemical photodetectors† 高稳定透明窄带光电电化学探测器中还原Nb2CTx/GO异质结构的界面相互作用。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-10 DOI: 10.1039/D5NH00280J
Muhammad Abiyyu Kenichi Purbayanto, Subrata Ghosh, Dorota Moszczyńska, Carlo S. Casari and Agnieszka Maria Jastrzębska
{"title":"Unraveling interfacial interactions in reduced Nb2CTx/GO heterostructures for highly stable and transparent narrow-band photoelectrochemical photodetectors†","authors":"Muhammad Abiyyu Kenichi Purbayanto, Subrata Ghosh, Dorota Moszczyńska, Carlo S. Casari and Agnieszka Maria Jastrzębska","doi":"10.1039/D5NH00280J","DOIUrl":"10.1039/D5NH00280J","url":null,"abstract":"<p >The rapid advancement of nanomaterial-based thin-film processing has significantly contributed to the development of multifunctional optoelectronic devices. Among novel nanomaterials, MXenes, 2D transition metal carbides, nitrides, and carbonitrides have garnered substantial attention due to their high optical transparency, tunable optical properties, and excellent electrochemical performance. In particular, niobium carbide (Nb<small><sub>2</sub></small>CT<small><sub><em>x</em></sub></small>) MXene holds great promise for photoelectrochemical photodetectors (PEC PDs) due to its narrow-band photodetection capability, solution-processing, and stability under light irradiation. However, current Nb<small><sub>2</sub></small>CT<small><sub><em>x</em></sub></small>-based and 2D-based PEC PDs, in general, suffer from low photocurrent density, limited optical transparency, and poor environmental stability, hindering their practical applications. In this study, we developed a polymeric binder-free transparent reduced Nb<small><sub>2</sub></small>CT<small><sub><em>x</em></sub></small>/graphene oxide (r-Nb<small><sub>2</sub></small>CT<small><sub><em>x</em></sub></small>/GO) heterostructured thin film using a facile layer-by-layer technique. Incorporating reduced GO not only assists in improving the electrical conductivity of the heterostructure but also serves as a binder for MXene flakes. We systematically investigate the physicochemical properties of the film, its photodetection, and electrochemical performance. The optimized film exhibits outstanding transparency (70% at 550 nm), narrow-band photodetection response in the ultraviolet region, an excellent photoresponsivity of 50.21 μA W<small><sup>−1</sup></small>, and high environmental stability. Altogether, this study paves the way for developing Nb<small><sub>2</sub></small>CT<small><sub><em>x</em></sub></small>-based heterostructures for highly sensitive and environmentally stable transparent PEC PDs.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 10","pages":" 2434-2446"},"PeriodicalIF":6.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/nh/d5nh00280j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144705830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Kagome electronic states in gradient-strained untwisted graphene bilayers† 梯度应变未扭曲石墨烯双层中的Kagome电子态。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-10 DOI: 10.1039/D5NH00307E
Zeyu Liu, Xianghua Kong, Zewen Wu, Linwei Zhou, Jingsi Qiao, Cong Wang, Shu Ping Lau and Wei Ji
{"title":"Kagome electronic states in gradient-strained untwisted graphene bilayers†","authors":"Zeyu Liu, Xianghua Kong, Zewen Wu, Linwei Zhou, Jingsi Qiao, Cong Wang, Shu Ping Lau and Wei Ji","doi":"10.1039/D5NH00307E","DOIUrl":"10.1039/D5NH00307E","url":null,"abstract":"<p >Moiré superlattices in twisted homo-bilayers have revealed exotic electronic states, including unconventional superconductivity and correlated insulating phases. However, their fabrication process often introduces moiré disorders, hindering reproducibility and experimental control. Here, we propose an alternative approach using gradient strain to construct moiré superlattices in untwisted bilayer graphene (gs-BLG). Through force-field and first-principles calculations, we show that gs-BLG exhibits kagome-like interlayer-spacing distributions and strain-tunable kagome electronic bands. The competition between interlayer coupling and in-plane strain relaxation leads to distinct structural deformations, giving rise to three forms of diatomic kagome lattices: subtle, pronounced, and distorted. kagome electronic bands are identified near the Fermi level in their band structures. Modulating strain gradients enables tailoring bandwidths and signs of hopping parameters of these kagome bands, providing a versatile platform for studying exotic electronic phases. Our findings establish gradient strain as an alternative to twist engineering, opening an avenue for exploring emergent electronic phases in graphene-based systems.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 9","pages":" 1956-1964"},"PeriodicalIF":6.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641284","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
Conformation driven conductance modulation in single-stranded RNA (ssRNA)† 单链RNA (ssRNA)构象驱动的电导调制。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-04 DOI: 10.1039/D5NH00241A
Arpan De, Arindam K. Das and M. P. Anantram
{"title":"Conformation driven conductance modulation in single-stranded RNA (ssRNA)†","authors":"Arpan De, Arindam K. Das and M. P. Anantram","doi":"10.1039/D5NH00241A","DOIUrl":"10.1039/D5NH00241A","url":null,"abstract":"<p >The structural attributes of RNA, especially co-transcriptional folding, have enabled RNA origami to construct complex 3D architectures, serving as a platform to build RNA-based nanodevices. However, the potential of RNA in molecular electronics is largely unexplored, mainly due to its inherent conformational fluctuations. Although this variability poses challenges for a precise understanding of the conductance properties of RNA, it also offers opportunities for tuning RNA-based molecular devices by exploiting their dynamic nature. Accordingly, our objectives in this paper are twofold: (i) how do conformational fluctuations impact the charge transport properties of single stranded RNA (ssRNA), and (ii) how can these fluctuations be controlled? Toward that end, we first established a benchmark for ssRNA instability compared to double stranded RNA (dsRNA) based on molecular dynamics. Subsequently, we explore quantum transport across 123 distinct conformations, which show that the average conductance of ssRNA is 1.7 × 10<small><sup>−3</sup></small> G<small><sub>0</sub></small>, but with a high standard deviation of around 5.2 × 10<small><sup>−3</sup></small><em>G</em><small><sub>0</sub></small>. We demonstrate that the conductance of ssRNA is influenced primarily by backbone bending and nucleotide positioning. Specifically, while backbone bending tends to result in higher conductance at reduced end-to-end phosphorus distances, nucleotide positioning introduces significant stochasticity. To mitigate this variability, we also demonstrate that increasing the salt concentration can stabilize ssRNA, presenting a viable strategy for minimizing conductance fluctuations. Our findings reveal that if ssRNA conductance can be switched between folded and unfolded states, it can offer two distinct conductance modes. We anticipate the programmability of ssRNA folding and durability, coupled with its conductivity, can be leveraged for advancing molecular electronics.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 9","pages":" 2080-2093"},"PeriodicalIF":6.6,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/nh/d5nh00241a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
High-performance optoelectronics enabled by solution-based sintering of perovskite nanocrystals† 钙钛矿纳米晶体的溶液烧结实现了高性能光电器件。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-04 DOI: 10.1039/D5NH00272A
Karthika Vijayan, Yu-Xiang Chen, Pradyumna Kumar Chand, Ting-Chun Huang, Ya-Ping Hsieh and Mario Hofmann
{"title":"High-performance optoelectronics enabled by solution-based sintering of perovskite nanocrystals†","authors":"Karthika Vijayan, Yu-Xiang Chen, Pradyumna Kumar Chand, Ting-Chun Huang, Ya-Ping Hsieh and Mario Hofmann","doi":"10.1039/D5NH00272A","DOIUrl":"10.1039/D5NH00272A","url":null,"abstract":"<p >Perovskite nanocrystals have emerged as promising constituents for optoelectronic applications due to their exceptional and tunable properties and their scalable synthesis. However, their integration into devices faces challenges such as defects, poor carrier transport, and ligand interference. We present a liquid-in-liquid impingement process that achieves the mechanical coalescence of lead–bromide perovskite nanocrystals into large, free-standing flakes under ambient conditions. This approach leverages localized shear forces generated during impingement to achieve nanocrystal sintering, ligand removal, and solvent exchange. Microscopic analysis reveals the formation of large surface-sintered domains that overcome previous issues of defectiveness and environmental stability. This process results in significant improvements of the sintered nanocrystal properties compared to random perovskite assemblies. We demonstrate a significant decrease in trap density leading to enhanced chemical stability, charge transport and radiative charge recombination. Enhancements in carrier mobility enable the fabrication of photodetectors with exceptional response speed and sensitivity, surpassing conventional methods. These findings highlight the potential of liquid impingement processing for advancing perovskite-based optoelectronics through scalable and efficient nanocrystal assembly.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 9","pages":" 2104-2110"},"PeriodicalIF":6.6,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144574508","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
Synthesis planning for atomically precise metal nanoclusters 原子精密金属纳米团簇的合成规划。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-03 DOI: 10.1039/D5NH00353A
Jingkuan Lyu, Jing Qian, Zhucheng Yang and Jianping Xie
{"title":"Synthesis planning for atomically precise metal nanoclusters","authors":"Jingkuan Lyu, Jing Qian, Zhucheng Yang and Jianping Xie","doi":"10.1039/D5NH00353A","DOIUrl":"10.1039/D5NH00353A","url":null,"abstract":"<p >The rational design and synthesis of materials with tailored properties remains a long-standing goal in advanced materials science. Metal nanoclusters (MNCs), distinguished by their atomic precision and molecule-like properties—including discrete energy levels, strong photoluminescence, and high property tunability—represent promising platforms for applications spanning catalysis to biomedicine. This perspective presents a comprehensive synthesis planning framework comprising three critical stages, <em>i.e.</em>, target design, route development, and condition optimization, systematically addressing MNC rational design and synthesis with special emphasis on thiolate-protected gold nanoclusters as exemplary systems. We first discuss design considerations for core and ligand shell engineering based on their profound influence on overall material properties. Subsequently, we examine methods and synthetic mechanisms for atomic-level tailoring of core and ligand shells to achieve target MNC synthesis. We then elucidate condition parameter tuning considerations based on their deterministic roles in reaction outcomes. While this structured approach provides a systematic methodology for MNC development, significant challenges persist owing to the high structural and synthetic complexity of MNCs. We then discuss the opportunities brought by recent advances in machine learning and high-throughput experimentation, which have demonstrated potential in addressing these challenges based on their superior computational and data analytical capabilities. We advocate for systematic adoption of this synthesis planning approach enhanced by data-driven methods, addressing inherent limitations in future development to better exploit these integrated approaches for accelerating rational MNC design and synthesis.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 10","pages":" 2304-2339"},"PeriodicalIF":6.6,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144688407","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
Advances in computational approaches for bridging theory and experiments in electrocatalyst design 电催化剂设计中桥接理论与实验计算方法的进展。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-02 DOI: 10.1039/D5NH00216H
Yaqin Zhang, Yu Xiong, Yuhang Wang, Qianqian Wang and Jun Fan
{"title":"Advances in computational approaches for bridging theory and experiments in electrocatalyst design","authors":"Yaqin Zhang, Yu Xiong, Yuhang Wang, Qianqian Wang and Jun Fan","doi":"10.1039/D5NH00216H","DOIUrl":"10.1039/D5NH00216H","url":null,"abstract":"<p >The activation of inert molecules such as CO<small><sub>2</sub></small>, N<small><sub>2</sub></small>, and O<small><sub>2</sub></small> is central to addressing global energy and environmental challenges <em>via</em> electrocatalysis. However, their intrinsic stability and the complex solid–liquid interfacial phenomena present formidable obstacles for catalyst design. Recent advances in computational approaches are beginning to bridge the longstanding gap between idealized theoretical models and experimental realities. In this review, we highlight the progress made in scaling relations and descriptor-based screening methods, which underpin the Sabatier principle and volcano plot frameworks, enabling rapid identification of promising catalytic materials. We further discuss the evolution of thermodynamic and kinetic models—including the computational hydrogen electrode model, constant electrode potential model, and <em>ab initio</em> thermodynamics—that allow for accurate predictions of reaction energetics and catalyst stability under realistic operating conditions. Moreover, the advent of constant potential simulations and explicit solvation models, bolstered by <em>ab initio</em> molecular dynamics and machine learning-accelerated molecular dynamics, has significantly advanced our understanding of the dynamic electrochemical interface. High-throughput computational workflows and data-driven machine learning techniques have further streamlined catalyst discovery by efficiently exploring large material spaces and complex reaction pathways. Together, these computational advances not only provide mechanistic insights into inert molecule activation but also offer a robust platform for guiding experimental efforts. The review concludes with a discussion of remaining challenges and future opportunities to further integrate computational and experimental methodologies for the rational design of next-generation electrocatalysts.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 10","pages":" 2211-2238"},"PeriodicalIF":6.6,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144537469","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
Cu–phytic acid nanozyme-induced cuproptosis therapy for the inhibition of tumor growth† 铜植酸纳米酶诱导的铜增生疗法对肿瘤生长的抑制作用。
IF 6.6 2区 材料科学
Nanoscale Horizons Pub Date : 2025-07-01 DOI: 10.1039/D5NH00183H
Xiao-Wan Han, Xu Chen, Tian-Le Yang, Ying-Yi Luo, Rui-Xue Liang, San-Qi An and Xin-Li Liu
{"title":"Cu–phytic acid nanozyme-induced cuproptosis therapy for the inhibition of tumor growth†","authors":"Xiao-Wan Han, Xu Chen, Tian-Le Yang, Ying-Yi Luo, Rui-Xue Liang, San-Qi An and Xin-Li Liu","doi":"10.1039/D5NH00183H","DOIUrl":"10.1039/D5NH00183H","url":null,"abstract":"<p >Cuproptosis has recently received much attention in cancer treatment. However, copper ionophores do not show any obvious clinical efficacy. Although some Cu-based and copper ionophore-loaded nanomaterials have been applied to induce cuproptosis, it is difficult to achieve their clinical translation as they are limited by their complicated composition, harsh synthesis conditions, requirement of external stimuli, and potential biotoxicity. Phytic acid, a naturally occurring organic phosphorus carbohydrate, possesses a distinct antineoplastic effect on multiple types of cancer and high biocompatibility. Based on metal–phosphonate coordination, a novel Cu–phytic acid nanozyme (denoted as CP) with a pH/GSH dual response was fabricated by a “one-pot” method. CP with three enzyme-mimicking activities enhanced cuproptosis therapy through GSH depletion, reactive oxygen species augmentation, hypoxia relief and the attenuation of glycolysis. As a proof of concept, Elesclomol (a copper ionophore)-resistant A549 cells were used to investigate CP-induced cuproptosis for the inhibition of tumor growth <em>in vitro</em> and <em>in vivo</em>.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" 9","pages":" 2111-2122"},"PeriodicalIF":6.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144598855","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
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