Materials Advances最新文献

{"title":"Hybridization of nanofiber-modified fabrics with porphyrin-based nanosheets for nanoparticle capture†","authors":"Yusuke Kuramochi, Yuna Aoki, Kyoko Enomoto, Seiji Nakamura, Hideyuki Tanaka, Keiichiro Ozawa, Miki Hasegawa, Osamu Ohsawa, Kei Watanabe and Kazuyuki Ishii","doi":"10.1039/D5MA00058K","DOIUrl":"https://doi.org/10.1039/D5MA00058K","url":null,"abstract":"<p >Nanoporous filters covering large areas and exhibiting high strength are crucial for capturing small particles, such as viruses. However, the direct capture of nanoparticles requires the layering of numerous fibers, which significantly obstructs air flow. In this study, nanofiber-modified non-woven fabrics are hybridized with two-dimensional porphyrin-based nanosheets. Obtained through the interfacial reaction of a toluene/<em>n</em>-hexanol solution of 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin with a CuCl<small>₂</small> aqueous solution, the nanosheets feature regular nanopores of a few nanometres. Hybridization is achieved by stamping nanofiber-modified non-woven fabrics onto large-area porphyrin-based nanosheets, covering the mesoporous meshes of the nanofibers with nanopores. Moreover, this coverage is optimized by using nanosheets compressed to different degrees. These hybridized filters capture particles of several tens of nanometres, which are smaller than viruses in size, with a minimal drop in the differential pressure. This study demonstrates not only the utility of molecular nanosheets but also a new approach for hybridizing nanofiber-modified non-woven fabrics.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 13","pages":" 4233-4238"},"PeriodicalIF":5.2,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00058k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144519450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Predictive screening of phase stability in high-entropy ceramics†","authors":"Muhammad Waqas Qureshi, Shuguang Wei, Longfei Liu, Sudipta Paul, Jun Young Kim, Chuan Zhang, Xudong Wang, John H. Perepezko, Dane Morgan and Izabela Szlufarska","doi":"10.1039/D5MA00079C","DOIUrl":"https://doi.org/10.1039/D5MA00079C","url":null,"abstract":"<p >High-entropy materials offer unprecedented opportunities for tailoring mechanical, chemical, and thermal properties for enhanced performance across a multitude of applications, including energy storage, catalysis, and nuclear reactors. However, a major challenge in advancing their discovery lies in accurately predicting their single-phase stability and formation ability. Theoretically, phase stability can be predicted from free energies. In practice, this approach has been often unreliable for high-entropy materials because of limitations in the available experimental data needed to fit free energy terms. <em>Ab initio</em> calculations have been used to predict phase stability, but mostly by identifying descriptors that may correlate with stability. Here, we demonstrate that the phase stability of high-entropy ceramics can be accurately predicted by directly calculating free energy terms using <em>ab initio</em> calculations. The proposed approach is computationally efficient and physics-based and agrees with currently available experimental data. In the case of a composition where predictions of our models appeared inconsistent with the literature, we synthesized the sample experimentally and confirmed the accuracy of our models. We have also identified several new single-phase compositions of high-entropy ceramics that have not been previously reported. Our approach provides a new pathway for accelerating the design of high-entropy ceramics without the need for descriptors.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 15","pages":" 5286-5294"},"PeriodicalIF":5.2,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00079c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144716354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pharmaceutical pollution in the aquatic environment: advanced oxidation processes as efficient treatment approaches: a review","authors":"Kosar Hikmat Hama Aziz, Fryad S. Mustafa, Mozart A. H. Karim and Sarkawt Hama","doi":"10.1039/D4MA01122H","DOIUrl":"https://doi.org/10.1039/D4MA01122H","url":null,"abstract":"<p >Pharmaceutical residues in water are a major global concern, posing serious risks to aquatic ecosystems and human health. Pharmaceutical industry processes, such as washing and manufacturing, contribute notably to water pollution. Additional sources include drug manufacturing plants, landfill leachates, municipal wastewater, and medical and hospital wastes, introducing various pharmaceuticals into water bodies. Many of these substances are toxic, carcinogenic, and bioaccumulative, even at low concentrations, leading to chronic health issues. The removal of pharmaceutical residues from wastewater point sources is crucial for environmental remediation due to their toxic, non-biodegradable, and persistent properties. Recent research has focused on developing various strategies to address pharmaceutical contamination in wastewater. Advanced oxidation processes (AOPs) have proven to be promising and efficient methods for the degradation and mineralization of these pollutants. This review provides an overview of pharmaceutical pollution sources, water-related issues, their biological and chemical transformations, and associated human health impacts. It critically evaluates recent AOP methods for removing pharmaceutical residues from aquatic systems, including Fenton and Fenton-like processes, electrochemical oxidation, ozone-based AOPs, photocatalysis, non-thermal plasma, and hybrid combinations. The review also discusses green, low-cost activator catalysts used in various AOPs. It highlights the need for future research to enhance degradation and mineralization efficiency by developing cost-effective, efficient green activators and hybrid AOP systems. The review highlights the effectiveness of AOPs in pharmaceutical removal, addressing challenges, limitations, and future prospects, while suggesting the prioritization of environmentally friendly catalysts and large-scale AOP applications.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 11","pages":" 3433-3454"},"PeriodicalIF":5.2,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d4ma01122h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sparse modeling based Bayesian optimization for experimental design†","authors":"Ryuji Masui, Unseo Lee, Ryo Nakayama and Taro Hitosugi","doi":"10.1039/D5MA00346F","DOIUrl":"https://doi.org/10.1039/D5MA00346F","url":null,"abstract":"<p >The efficient optimization of high-dimensional synthesis parameters using Bayesian optimization (BO) remains challenging in recent materials exploration. Sparse-modeling-based BO is a powerful method for optimizing high-dimensional synthesis parameters. However, previous methods, such as BO using an automatic relevance determination kernel, cannot explore various materials. This study proposes a sparse modeling-based BO using the maximum partial dependence effect (MPDE). The optimization performances of the proposed and conventional BOs are compared using model functions to simulate materials synthesis in a high-dimensional search space. Compared to conventional sparse estimation methods using ARD kernels, Bayesian optimization with MPDE allows the materials researcher to easily set the threshold for sparse estimation, leading to optimization with fewer trials. This is because, in MPDE, the scale of threshold is the same as the materials' properties, allowing an intuitive setting to ignore synthetic parameters that affect, for example, only up to 10% of the target value at most. Therefore, BO using MPDE is expected to facilitate the exploration of materials in a high-dimensional search space and is applicable to automatic and autonomous experiments utilizing robots.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 12","pages":" 4062-4069"},"PeriodicalIF":5.2,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00346f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A multilayered supramolecular chelate of diclofenac-appended AgI-hydrazide as an efficient anti-inflammatory, anticancer, and nanometal dispersing material, in comparison to analogous ZnII-hydrazide†","authors":"Qurrat-ul-Ain, Sammer Yousuf, Summaiyah Bibi, Irum Hamid, Shazia Shah and Sumaira Khurshid","doi":"10.1039/D5MA00265F","DOIUrl":"https://doi.org/10.1039/D5MA00265F","url":null,"abstract":"&lt;p &gt;We herein present new Ag&lt;small&gt;&lt;sup&gt;I&lt;/sup&gt;&lt;/small&gt; and Zn&lt;small&gt;&lt;sup&gt;II&lt;/sup&gt;&lt;/small&gt; chelating materials based on diclofenac (&lt;strong&gt;dicf&lt;/strong&gt;)-appended hydrazide (&lt;strong&gt;dh&lt;/strong&gt;), along with their comparative structural, crystal, solution, anti-inflammatory, and cytotoxic properties. The spectral (FT-IR, NMR, FAB-MS, and UV-vis), physicochemical, SEM, and single-crystal X-ray studies ensure the Ag&lt;small&gt;&lt;sup&gt;I&lt;/sup&gt;&lt;/small&gt; complex as [Ag(&lt;strong&gt;dh&lt;/strong&gt;)NO&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;] (&lt;strong&gt;1&lt;/strong&gt;), where neutral &lt;strong&gt;dh&lt;/strong&gt; is a bidentate N,O donor, while nitrate is a monodentate O donor. Chelate &lt;strong&gt;1&lt;/strong&gt; bears a distorted trigonal planar geometry and a triclinic (&lt;em&gt;P&lt;/em&gt;&lt;img&gt;) crystal. It assembles into a unique supramolecular multilayered (sheet) framework stabilized by N–H⋯O, C–H⋯O, X–H⋯π, Ag⋯π/O/N, and Cl⋯O/H contacts, evidenced by Hirshfeld surface, QTAIM and NCI analyses. Zn&lt;small&gt;&lt;sup&gt;II&lt;/sup&gt;&lt;/small&gt; forms a microcrystalline stable tetrahedral complex [Zn(&lt;strong&gt;dh&lt;/strong&gt;)SO&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;] (&lt;strong&gt;2&lt;/strong&gt;) with two chelate rings from bidentately attached &lt;strong&gt;dh&lt;/strong&gt; and sulfate. Intracellular oxidative burst (ROS) suppression-based anti-inflammatory studies manifest chelate &lt;strong&gt;1&lt;/strong&gt; as the strongest ROS inhibitor (IC&lt;small&gt;&lt;sub&gt;50&lt;/sub&gt;&lt;/small&gt; = 2.6 μg mL&lt;small&gt;&lt;sup&gt;−1&lt;/sup&gt;&lt;/small&gt;), with the cumulative effect of precursors that makes chelate &lt;strong&gt;1&lt;/strong&gt; 3-fold superior to reference drugs, &lt;strong&gt;dicf&lt;/strong&gt; and ibuprofen (&lt;strong&gt;ibup&lt;/strong&gt;). Molecular docking validates empirical results and cyclooxygenase-2 (COX-2) inhibition by these compounds as a dominant anti-inflammatory mechanism. The stabilization based on the number of H-bonding/hydrophobic/ionic interactions within the COX-2 binding pocket exhibits the following order: chelate &lt;strong&gt;1&lt;/strong&gt; &gt; &lt;strong&gt;dh&lt;/strong&gt; &gt; chelate &lt;strong&gt;2&lt;/strong&gt; &gt; &lt;strong&gt;dicf&lt;/strong&gt; &gt; &lt;strong&gt;ibup&lt;/strong&gt;. Chelate &lt;strong&gt;1&lt;/strong&gt; shows a high selectivity towards COX-2 comparable to celecoxib, while chelate &lt;strong&gt;2&lt;/strong&gt; shows non-selective non-competitive COX-2 inhibition. Replacing nitrate in chelate &lt;strong&gt;1&lt;/strong&gt; with bio-anions (Cl&lt;small&gt;&lt;sup&gt;−&lt;/sup&gt;&lt;/small&gt;, HCO&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;&lt;small&gt;&lt;sup&gt;−&lt;/sup&gt;&lt;/small&gt;, H&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;PO&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;&lt;small&gt;&lt;sup&gt;−&lt;/sup&gt;&lt;/small&gt;, and HSO&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;&lt;small&gt;&lt;sup&gt;−&lt;/sup&gt;&lt;/small&gt;) does not significantly alter its COX-2 inhibitory mechanism. Chelate &lt;strong&gt;1&lt;/strong&gt; exhibits strong cytotoxicity on cancer cells (PC3 and H460) compared to that on normal BJ fibroblasts, being most selective against PC3 (IC&lt;small&gt;&lt;sub&gt;50&lt;/sub&gt;&lt;/small&gt; = 3.5 μg mL&lt;small&gt;&lt;sup&gt;−1&lt;/sup&gt;&lt;/small&gt;, twelve-fold better than cisplatin), while chelate &lt;strong&gt;2&lt;/strong&gt; shows low cytotoxicity overall. Chelate &lt;strong&gt;1&lt;/strong&gt; also acts as a precursor for the controlled production of stable silver colloids (A","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 12","pages":" 4070-4095"},"PeriodicalIF":5.2,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00265f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Functionalized MIL-125(Ti)-based high-performance triboelectric nanogenerators for hygiene monitoring†","authors":"Anjaly Babu, Navaneeth Madathil, Rakesh Kumar Rajaboina, Hitesh Borkar, Kamakshaiah Charyulu Devarayapalli, Yogendra Kumar Mishra, Sugato Hajra, Hoe Joon Kim, Uday Kumar Khanapuram and Dae Sung Lee","doi":"10.1039/D5MA00283D","DOIUrl":"https://doi.org/10.1039/D5MA00283D","url":null,"abstract":"<p >Metal–organic frameworks (MOFs) have emerged as promising materials for energy harvesting through triboelectric nanogenerators (TENGs). Strategic incorporation of functional groups within the MOFs offers a method for tailoring the surface and functional properties of composite materials, thus leading to enhancement in the performance of TENGs. This study investigates the relationship between functional groups and TENG performance using MIL-125(Ti), specifically incorporating electron-donating (NH<small>₂</small>) and electron-withdrawing (NO<small>₂</small>) groups. MIL-125(Ti)-NH<small>₂</small>@silicone composite film, along with aluminum, produces a maximum voltage and current of 512 V and 130 μA, and a power density of 6.75 W m<small>⁻²</small>, which is twice the power density of the pure silicone-based TENG. The enhancement of TENG output is attributed to the functionalization of MIL-125, which results in the change of dielectric constant, work function and tuning of the band gap of the composite materials. Furthermore, a novel TENG-based door sensor was demonstrated for the application of a smart alert hygiene system. This sensor efficiently tracks the number of washroom usages by detecting door movements. The real-time data generated by the system notifies the cleaning staff, ensuring the maintenance of a cleaner and more hygienic washroom environment. The study highlights the potential of functionalized MIL-125(Ti)-based TENGs for efficient energy harvesting and sustainable hygiene monitoring.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 14","pages":" 4725-4737"},"PeriodicalIF":5.2,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00283d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Clay-based photocatalytic membranes: low-cost alternative materials for water treatment","authors":"Chidinma G. Olorunnisola, Damilare Olorunnisola, Morenike. O. Adesina, Moses O. Alfred, Abisola O. Egbedina, Oluwayimika O. Oluokun, Martins O. Omorogie, Emmanuel I. Unuabonah and Andreas Taubert","doi":"10.1039/D5MA00313J","DOIUrl":"https://doi.org/10.1039/D5MA00313J","url":null,"abstract":"<p >The integration of photocatalysis and membrane filtration has emerged as a promising technology for water treatment, offering the dual advantages of physical separation and degradation of organic pollutants. However, the high cost and complexity of current membrane materials limit their large-scale application. This review aims to provide a comprehensive overview of clay-based photocatalytic membranes as a low-cost, sustainable alternative for water purification. It highlights the natural abundance, structural versatility, and surface functionality of clay minerals that make them ideal candidates for membrane fabrication. The review discusses various fabrication techniques and key factors affecting membrane structure and performance. Furthermore, it includes current applications of these membranes in pollutant degradation, alongside an evaluation of challenges and future perspectives for practical deployment in water treatment systems.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 14","pages":" 4623-4645"},"PeriodicalIF":5.2,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00313j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the dynamic behaviour and optical properties of indolocarbazole charge-transfer cocrystals†","authors":"Jade Cisneros, Ernesto A. Hernández-Morales, Armando Navarro-Huerta, Jan Blahut, Erika Bartůňková, Simon J. Teat, Rubén A. Toscano, Martin Dračínský and Braulio Rodríguez-Molina","doi":"10.1039/D5MA00425J","DOIUrl":"https://doi.org/10.1039/D5MA00425J","url":null,"abstract":"<p >Organic charge-transfer cocrystals offer a well-established route to engineer crystalline materials by strategically selecting their coformers. Herein, we report two novel cocrystals with indolo[3,2,1-<em>jk</em>]carbazole as a donor molecule with two different components: 7,7,8,8-tetracyanoquinodimethane (<strong>ICZ-TCNQ</strong>) and tetrafluoro-1,4-benzoquinone (<strong>ICZ-TFBQ</strong>). The degree of charge transfer (DCT) was elucidated in both cocrystals through the use of FTIR and diffuse reflectance spectroscopic studies. The <strong>ICZ-TCNQ</strong> cocrystal shows photothermal conversion properties with an efficiency of 12.8 ± 2.1% at 0.52 W cm<small>⁻²</small>. Moreover, the <strong>ICZ-TFBQ</strong> cocrystal shows thermally-driven rotational motions of the <strong>TFBQ</strong> fragment, reaching hundreds of MHz at <em>ca.</em> 348 K, as evidenced by <small>¹⁹</small>F <em>T</em><small>₁</small> relaxation measurements and <small>¹³</small>C CPMAS solid-state NMR experiments. Contrasting <strong>ICZ-TCNQ</strong> and <strong>ICZ-TFBQ</strong> cocrystals, our study offers a broad perspective on the structural and functional versatility of <strong>ICZ</strong>-based systems, providing deeper comprehension into their optical and dynamic behaviour.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 12","pages":" 4132-4143"},"PeriodicalIF":5.2,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00425j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the synergy between plasma and metal–organic frameworks for next-generation materials: an overview","authors":"Amin Moghaddasfar, Ghodsi Mohammadi Ziarani, Rafael Luque and Alireza Badiei","doi":"10.1039/D5MA00171D","DOIUrl":"https://doi.org/10.1039/D5MA00171D","url":null,"abstract":"<p >Plasma is a cutting-edge technology that can revolutionize synthesis methods and uniquely develop next-generation materials compared to conventional methods. The combination of plasma technology and chemical processes can open new avenues in industrial and environmental applications. This contribution aims to delve into the advantages of the plasma-assisted technique in the synthesis of metal–organic frameworks, including its effect on reaction time, morphology, porosity, stability, and crystallinity. Synergistic effects between plasma and metal–organic frameworks in various application areas, such as catalysis, chemical conversion, water treatment, and pollution remediation over conventional methods are discussed.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 11","pages":" 3416-3432"},"PeriodicalIF":5.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00171d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Potassium cation storage and diffusion in SnS, SnS2, and at SnS/SnS2 interfaces†","authors":"Christoph Kirsch, Daniel Sebastiani and Pouya Partovi-Azar","doi":"10.1039/D5MA00230C","DOIUrl":"https://doi.org/10.1039/D5MA00230C","url":null,"abstract":"<p >Due to their promising performance, tin sulfide and tin disulfide have been investigated as anode materials in various types of batteries, such as Li-, Na-, and K-ion batteries. Understanding the thermodynamics and kinetics of processes involving metal ions at the atomistic level, and how these processes differ between tin sulfide and tin disulfide, is crucial for improving their electrochemical performance in respective applications. However, a direct comparison between these two materials during battery operation has been limited so far. Here, we report on potassium cation diffusion barriers in bulk tin sulfide and tin disulfide, as well as parallel and perpendicular to several SnS/SnS<small>₂</small> interfaces by means of density functional theory calculations. We also investigate the thermodynamics of potassium storage in these materials. Our results demonstrate that while K<small>⁺</small> diffusion in SnS occurs through elemental processes involving lower energy barriers, potassium storage in SnS<small>₂</small> is thermodynamically more favorable. These observations suggest strategies to improve the overall electrochemical performance of SnS/SnS<small>₂</small> heterostructures in battery applications.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 11","pages":" 3460-3466"},"PeriodicalIF":5.2,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00230c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144206323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}