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Ion Exchange Synthesizes a Metastable Layered Polymorph of MgZrN2 and MgHfN2 Semiconductors
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-03-03 DOI: 10.1021/acs.chemmater.4c0274810.1021/acs.chemmater.4c02748
Christopher L. Rom*, Matthew Jankousky, Maxwell Q. Phan, Shaun O’Donnell, Corlyn E. Regier, James R. Neilson, Vladan Stevanović and Andriy Zakutayev*, 
{"title":"Ion Exchange Synthesizes a Metastable Layered Polymorph of MgZrN2 and MgHfN2 Semiconductors","authors":"Christopher L. Rom*,&nbsp;Matthew Jankousky,&nbsp;Maxwell Q. Phan,&nbsp;Shaun O’Donnell,&nbsp;Corlyn E. Regier,&nbsp;James R. Neilson,&nbsp;Vladan Stevanović and Andriy Zakutayev*,&nbsp;","doi":"10.1021/acs.chemmater.4c0274810.1021/acs.chemmater.4c02748","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c02748https://doi.org/10.1021/acs.chemmater.4c02748","url":null,"abstract":"<p >The synthesis of ternary nitride materials is uniquely difficult, in large part because elemental N<sub>2</sub> is relatively inert. However, lithium reacts readily with other metals and N<sub>2</sub>, making Li-M-N the most numerous subset of ternary nitrides. Here, we use Li<sub>2</sub>ZrN<sub>2</sub>, a ternary nitride compound with a simple synthesis recipe, as a precursor for ion exchange reactions toward AZrN<sub>2</sub> (A = Mg, Fe, Cu, Zn). In situ synchrotron powder X-ray diffraction studies show that Li<sup>+</sup> and Mg<sup>2+</sup> undergo ion exchange topochemically, preserving the layers of octahedral [ZrN<sub>6</sub>]. This reaction yields a metastable layered polymorph of MgZrN<sub>2</sub> (space group <i>R</i>3̅<i>m</i>) rather than the calculated ground state structure (<i>I</i>4<sub>1</sub>/<i>amd</i>). Diffuse reflectance measurements show an optical absorption onset near 2.0 eV, consistent with the calculated bandgap for this polymorph. Our experimental attempts to extend this ion exchange method toward FeZrN<sub>2</sub>, CuZrN<sub>2</sub>, and ZnZrN<sub>2</sub> resulted in decomposition products (<i></i><math><mi>A</mi><mo>+</mo><mrow><mi>Z</mi><mi>r</mi><mi>N</mi></mrow><mo>+</mo><mfrac><mn>1</mn><mn>6</mn></mfrac><msub><mi>N</mi><mn>2</mn></msub></math>). This experimental outcome is explained by our computational results via the higher metastability of these phases compared to MgZrN<sub>2</sub>. We successfully extended this ion exchange method to other Li-M-N precursors by synthesizing MgHfN<sub>2</sub> from Li<sub>2</sub>HfN<sub>2</sub>. In addition to the experimental synthesis of metastable <i>R</i>3̅<i>m</i> polymorphs of MgZrN<sub>2</sub> and MgHfN<sub>2</sub>, this work highlights the potential of the 63 known Li-M-N phases as precursors to synthesize many other ternary nitride materials.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 6","pages":"2136–2144 2136–2144"},"PeriodicalIF":7.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.chemmater.4c02748","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143678832","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
Confined Palladium Nanocrystals within Covalent Organic Framework-Intercalated MXene Nanoarchitectures toward Highly Efficient Methanol Electrooxidation
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-03-03 DOI: 10.1021/acs.chemmater.4c0265910.1021/acs.chemmater.4c02659
Lan Yue, Quanguo Jiang, Le Ma, Yanan Li, Lu Yang, Jian Zhang, Haiyan He* and Huajie Huang*, 
{"title":"Confined Palladium Nanocrystals within Covalent Organic Framework-Intercalated MXene Nanoarchitectures toward Highly Efficient Methanol Electrooxidation","authors":"Lan Yue,&nbsp;Quanguo Jiang,&nbsp;Le Ma,&nbsp;Yanan Li,&nbsp;Lu Yang,&nbsp;Jian Zhang,&nbsp;Haiyan He* and Huajie Huang*,&nbsp;","doi":"10.1021/acs.chemmater.4c0265910.1021/acs.chemmater.4c02659","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c02659https://doi.org/10.1021/acs.chemmater.4c02659","url":null,"abstract":"<p >The rational design of high-performance electrocatalysts toward the methanol oxidation reaction plays a noticeable role in the progress of stimulating the industrial development of direct methanol fuel cells. In this study, ultrafine palladium nanocrystals are <i>in situ</i> confined within the hydrazone-linked covalent organic framework (COF-42)-intercalated Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene nanoarchitectures (Pd/COF-MX) through a facile and robust stereoconstruction strategy. The existence of hydrangea-shaped COF-42 with abundant N species makes it possible to optimize the coordination environments for Pd nanocrystals to facilitate their size confinement and homogeneous dispersion, while the MXene nanosheets afford strong electronic interactions and contemporaneously reduce the overall charge-transfer resistance of the hybrid catalyst. As a result, the emerging Pd/COF-MX nanoarchitectures demonstrate a preferable catalytic methanol electrooxidation performance with an extensive electrochemically active surface area, superior mass activity, and dependable long-term stability, significantly outperforming the conventional Pd/carbon black, Pd/carbon nanotube, Pd/reduced graphene oxide, and Pd/MXene catalysts. Density functional theory simulation additionally discloses that the functionalization of COF-42 enables a stronger atomic interaction with the Pd component, which induces an obvious left shift of its d-band center and leads to a weaker adsorption ability toward the CO molecule.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 6","pages":"2125–2135 2125–2135"},"PeriodicalIF":7.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143678835","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
Cyclic Voltammetry and Spectroelectrochemistry of Two Common Thiophene Polymers Reveals Ion Diffusion and Polaron Wave Function Extent
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-03-03 DOI: 10.1021/acs.chemmater.4c0328410.1021/acs.chemmater.4c03284
Alistair W. Bevan, Carol-Lynn Gee, Melissa Vermette, Harsimrat Kaur, Sepideh Saghafifar and Loren G. Kaake*, 
{"title":"Cyclic Voltammetry and Spectroelectrochemistry of Two Common Thiophene Polymers Reveals Ion Diffusion and Polaron Wave Function Extent","authors":"Alistair W. Bevan,&nbsp;Carol-Lynn Gee,&nbsp;Melissa Vermette,&nbsp;Harsimrat Kaur,&nbsp;Sepideh Saghafifar and Loren G. Kaake*,&nbsp;","doi":"10.1021/acs.chemmater.4c0328410.1021/acs.chemmater.4c03284","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03284https://doi.org/10.1021/acs.chemmater.4c03284","url":null,"abstract":"<p >Cyclic voltammetry is a conventional characterization method for understanding the electronic structure of organic electronic materials. Despite the maturity of the field, and ubiquity of the technique, a fundamental understanding of the processes occurring during the collection of a typical cyclic voltammogram is still a matter of debate. We have collected scan rate dependent cyclic voltammograms using two common mixed ion-electron transporting polymers while varying the position of the electrical contact to the film. When electrical contact to the film is opposite the side in contact with the electrolyte, it may be possible for electric fields emanating from the contact to draw ions across the interface. When contact is made on the same side as the electrolyte, these fields are not present, and the ion transport is expected to be diffusive. Scan rate dynamics are independent of the position of the contact, providing clear evidence that drift under an applied field is not an appropriate model of ion transport. The technique also rules out carrier transport as the rate-limiting step in these materials. Instead, we have found that Fick’s law diffusion is sufficient to model the majority of the observations and extract density of states information. Comparison with steady-state UV–vis spectroelectrochemistry data analyzed using multivariate curve resolution (MCR) shows the voltage dependence of polaronic and neutral species in the film. Combining the two measurements allows the size of the charge carriers to be estimated in terms of the number of monomer units responsible for the UV–vis absorption features observed.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 5","pages":"1949–1960 1949–1960"},"PeriodicalIF":7.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591184","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
Modulable Supramolecular Hydrogels via Co-Assembly Using Cyclic Dipeptides: Influence of One Methyl Group
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-03-03 DOI: 10.1021/acs.chemmater.4c0324510.1021/acs.chemmater.4c03245
Yuki Shintani, Sayuri L. Higashi, Aya Shibata, Koichiro M. Hirosawa, Kenichi G. N. Suzuki, Shin-ichiro Kawano, Hiroshi Katagiri* and Masato Ikeda*, 
{"title":"Modulable Supramolecular Hydrogels via Co-Assembly Using Cyclic Dipeptides: Influence of One Methyl Group","authors":"Yuki Shintani,&nbsp;Sayuri L. Higashi,&nbsp;Aya Shibata,&nbsp;Koichiro M. Hirosawa,&nbsp;Kenichi G. N. Suzuki,&nbsp;Shin-ichiro Kawano,&nbsp;Hiroshi Katagiri* and Masato Ikeda*,&nbsp;","doi":"10.1021/acs.chemmater.4c0324510.1021/acs.chemmater.4c03245","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03245https://doi.org/10.1021/acs.chemmater.4c03245","url":null,"abstract":"<p >Self-assembling peptide derivatives containing unnatural amino acids are promising for the modulation of the structure and function of supramolecular architectures consisting of natural peptide-based derivatives through co-assembly. In this study, we investigate the self-assembly of three cyclic dipeptides that contain synthetic α-methyl-<span>l</span>-phenylalanine as the unnatural amino acid in an aqueous medium. We reveal that one of the three synthesized cyclic dipeptides can form a supramolecular hydrogel and resolve the self-assembled architecture and the folded conformation at the atomic scale, where one methyl group introduced at the α-carbon of <span>l</span>-phenylalanine significantly influenced the properties of the hydrogel. Furthermore, we demonstrate that co-assembly with its natural counterpart enables modulation of the viscoelastic properties of supramolecular hydrogels. Thus, our study may facilitate the exploration of unnatural peptide-based self-assembling molecular libraries for the construction of supramolecular soft materials.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 6","pages":"2241–2250 2241–2250"},"PeriodicalIF":7.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143678845","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
Ion Exchange Synthesizes a Metastable Layered Polymorph of MgZrN2 and MgHfN2 Semiconductors.
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-03-03 eCollection Date: 2025-03-25 DOI: 10.1021/acs.chemmater.4c02748
Christopher L Rom, Matthew Jankousky, Maxwell Q Phan, Shaun O'Donnell, Corlyn E Regier, James R Neilson, Vladan Stevanović, Andriy Zakutayev
{"title":"Ion Exchange Synthesizes a Metastable Layered Polymorph of MgZrN<sub>2</sub> and MgHfN<sub>2</sub> Semiconductors.","authors":"Christopher L Rom, Matthew Jankousky, Maxwell Q Phan, Shaun O'Donnell, Corlyn E Regier, James R Neilson, Vladan Stevanović, Andriy Zakutayev","doi":"10.1021/acs.chemmater.4c02748","DOIUrl":"10.1021/acs.chemmater.4c02748","url":null,"abstract":"<p><p>The synthesis of ternary nitride materials is uniquely difficult, in large part because elemental N<sub>2</sub> is relatively inert. However, lithium reacts readily with other metals and N<sub>2</sub>, making Li-M-N the most numerous subset of ternary nitrides. Here, we use Li<sub>2</sub>ZrN<sub>2</sub>, a ternary nitride compound with a simple synthesis recipe, as a precursor for ion exchange reactions toward AZrN<sub>2</sub> (A = Mg, Fe, Cu, Zn). In situ synchrotron powder X-ray diffraction studies show that Li<sup>+</sup> and Mg<sup>2+</sup> undergo ion exchange topochemically, preserving the layers of octahedral [ZrN<sub>6</sub>]. This reaction yields a metastable layered polymorph of MgZrN<sub>2</sub> (space group <i>R</i>3̅<i>m</i>) rather than the calculated ground state structure (<i>I</i>4<sub>1</sub>/<i>amd</i>). Diffuse reflectance measurements show an optical absorption onset near 2.0 eV, consistent with the calculated bandgap for this polymorph. Our experimental attempts to extend this ion exchange method toward FeZrN<sub>2</sub>, CuZrN<sub>2</sub>, and ZnZrN<sub>2</sub> resulted in decomposition products (). This experimental outcome is explained by our computational results via the higher metastability of these phases compared to MgZrN<sub>2</sub>. We successfully extended this ion exchange method to other Li-M-N precursors by synthesizing MgHfN<sub>2</sub> from Li<sub>2</sub>HfN<sub>2</sub>. In addition to the experimental synthesis of metastable <i>R</i>3̅<i>m</i> polymorphs of MgZrN<sub>2</sub> and MgHfN<sub>2</sub>, this work highlights the potential of the 63 known Li-M-N phases as precursors to synthesize many other ternary nitride materials.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 6","pages":"2136-2144"},"PeriodicalIF":7.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11948327/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143750187","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
Microelectrode Arrays for Electrochemical Cycling of Individual Battery Particles
IF 8.6 2区 材料科学
Chemistry of Materials Pub Date : 2025-02-28 DOI: 10.1021/acs.chemmater.4c02736
Wonjoon Suk, Jinhong Min, Tongchao Liu, Yiyang Li
{"title":"Microelectrode Arrays for Electrochemical Cycling of Individual Battery Particles","authors":"Wonjoon Suk, Jinhong Min, Tongchao Liu, Yiyang Li","doi":"10.1021/acs.chemmater.4c02736","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c02736","url":null,"abstract":"The electrochemical characterization of battery materials is usually performed on porous electrodes containing conductive additives, binders, and ensembles of redox-active particles at densities as high as 10<sup>15</sup> cm<sup>–3</sup>. These complex structures often obscure individual battery particles’ intrinsic properties, hindering insights into the fundamentals of battery electrochemistry. To address this challenge, we developed microelectrode arrays to enable the charge and discharge of individual battery particles in liquid electrolytes. In this Methods and Protocols paper, we describe the fabrication of the microelectrode array chips, the assembly of particles onto microelectrodes, and the different types of electrochemical techniques that can be used, including galvanostatic cycling, cyclic voltammetry, potentiostatic intermittent titration, and electrochemical impedance spectroscopy. We use micron-sized lithium cobalt oxide as a model system to showcase the reliability and versatility of single-particle electrochemical experiments enabled by our microelectrode array. We aim to provide a detailed description to promote future uses of microelectrode arrays in fundamental research of batteries and other electrochemical systems.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"22 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526336","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
Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects
IF 8.6 2区 材料科学
Chemistry of Materials Pub Date : 2025-02-28 DOI: 10.1021/acs.chemmater.4c03486
Souvik Manna, Poulami Paul, Surya Sekhar Manna, Sandeep Das, Biswarup Pathak
{"title":"Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects","authors":"Souvik Manna, Poulami Paul, Surya Sekhar Manna, Sandeep Das, Biswarup Pathak","doi":"10.1021/acs.chemmater.4c03486","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03486","url":null,"abstract":"Advancement of batteries is indispensable for further utilization of renewable energy sources to meet the increasing energy demand. The rapid development of machine learning (ML) approaches has propelled innovation across diverse domains, fundamentally reshaping the landscape of energy storage research. This comprehensive and authoritative discussion critically examines the application of artificial intelligence (AI) and ML techniques for the design of materials for various battery systems by navigating a large material space. We emphasize recent progress in the battery field propelled by ML, describe existing and forthcoming hurdles, and elucidate the prerequisites for optimizing ML methodologies. We also provided future directions and potential research areas in the application of advanced ML techniques for the optimization of battery systems. The goal is to facilitate the transfer of these advanced AI/ML tools to researchers involved in battery design research, fostering a comprehensive understanding of their potential and embracing the multifaceted aspects of battery research.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"41 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143518421","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, Stability, and Magnetic Properties of Antiperovskite Co3PdN
IF 8.6 2区 材料科学
Chemistry of Materials Pub Date : 2025-02-28 DOI: 10.1021/acs.chemmater.4c03147
Sita Dugu, Sharad Mahatara, Corlyn E. Regier, Ian A. Leahy, Andriy Zakutayev, James R. Neilson, Stephan Lany, Sage R. Bauers
{"title":"Synthesis, Stability, and Magnetic Properties of Antiperovskite Co3PdN","authors":"Sita Dugu, Sharad Mahatara, Corlyn E. Regier, Ian A. Leahy, Andriy Zakutayev, James R. Neilson, Stephan Lany, Sage R. Bauers","doi":"10.1021/acs.chemmater.4c03147","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03147","url":null,"abstract":"Experimental synthesis and characterization of theoretically predicted compounds are important steps in the materials discovery pipeline. Here, we report on the synthesis of Co<sub>3</sub>PdN, which was recently predicted to be a stable magnetic antiperovskite. The Co<sub>3</sub>PdN thin films were grown by reactive sputtering and were confirmed to form in an antiperovskite crystal structure. The thermal stability of the compound is demonstrated up to 600 K by <i>in situ</i> X-ray diffraction, though the phase persists at slightly higher temperatures (700 K) in an air-free magnetometer. Both <i>ab initio</i> calculations and magnetization measurements find Co<sub>3</sub>PdN to be ferromagnetic with an experimentally determined Curie temperature of <i>T</i><sub>C</sub> = 560 ± 5 K. The saturation magnetization of 1.2 μ<sub>B</sub>/Co found in the experiment is slightly lower than the 1.7 μ<sub>B</sub>/Co value expected by theory. A narrow magnetic hysteresis loop with a coercive field of 100 Oe at low temperature suggests that Co<sub>3</sub>PdN might be useful in electronic applications requiring fast switching of the magnetization vector. While prior prediction of Co<sub>3</sub>PdN showed a gapped electronic band structure for each spin channel, we show that this was due to incomplete sampling of Brillouin zone paths and that band crossings exist along R-X|M and X|M-R paths. The metallic nature of Co<sub>3</sub>PdN is further confirmed by temperature-dependent transport measurements, which also show a considerable anomalous Hall effect. Altogether, this work represents an appreciable step toward understanding the synthesis, structure, stability, and properties of a new magnetic material.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"32 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143518419","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
Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-02-28 DOI: 10.1021/acs.chemmater.4c0348610.1021/acs.chemmater.4c03486
Souvik Manna, Poulami Paul, Surya Sekhar Manna, Sandeep Das and Biswarup Pathak*, 
{"title":"Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects","authors":"Souvik Manna,&nbsp;Poulami Paul,&nbsp;Surya Sekhar Manna,&nbsp;Sandeep Das and Biswarup Pathak*,&nbsp;","doi":"10.1021/acs.chemmater.4c0348610.1021/acs.chemmater.4c03486","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03486https://doi.org/10.1021/acs.chemmater.4c03486","url":null,"abstract":"<p >Advancement of batteries is indispensable for further utilization of renewable energy sources to meet the increasing energy demand. The rapid development of machine learning (ML) approaches has propelled innovation across diverse domains, fundamentally reshaping the landscape of energy storage research. This comprehensive and authoritative discussion critically examines the application of artificial intelligence (AI) and ML techniques for the design of materials for various battery systems by navigating a large material space. We emphasize recent progress in the battery field propelled by ML, describe existing and forthcoming hurdles, and elucidate the prerequisites for optimizing ML methodologies. We also provided future directions and potential research areas in the application of advanced ML techniques for the optimization of battery systems. The goal is to facilitate the transfer of these advanced AI/ML tools to researchers involved in battery design research, fostering a comprehensive understanding of their potential and embracing the multifaceted aspects of battery research.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 5","pages":"1759–1787 1759–1787"},"PeriodicalIF":7.2,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591177","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
Cation-Driven Vibrational Hierarchy in NaCdX (X = As, Sb) Thermoelectrics: From Static Insulation to Rattling-Like Dissipation
IF 7.2 2区 材料科学
Chemistry of Materials Pub Date : 2025-02-28 DOI: 10.1021/acs.chemmater.4c0310210.1021/acs.chemmater.4c03102
Pengfei Zhang, Shuwei Tang*, Da Wan, Xiaodong Li, Peng Ai, Wanrong Guo, Tengyue Yan, Yunzhuo Zhang, Qingshun Li and Shulin Bai*, 
{"title":"Cation-Driven Vibrational Hierarchy in NaCdX (X = As, Sb) Thermoelectrics: From Static Insulation to Rattling-Like Dissipation","authors":"Pengfei Zhang,&nbsp;Shuwei Tang*,&nbsp;Da Wan,&nbsp;Xiaodong Li,&nbsp;Peng Ai,&nbsp;Wanrong Guo,&nbsp;Tengyue Yan,&nbsp;Yunzhuo Zhang,&nbsp;Qingshun Li and Shulin Bai*,&nbsp;","doi":"10.1021/acs.chemmater.4c0310210.1021/acs.chemmater.4c03102","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03102https://doi.org/10.1021/acs.chemmater.4c03102","url":null,"abstract":"<p >In the current work, the crystal structure, phonon, electronic transport, and thermoelectric (TE) properties of NaCdX (X = As, Sb) compounds are systematically investigated through first-principles calculations, Boltzmann transport theory, and a two-channel model. The Na<sup>+</sup> ion in NaCdX (X = As, Sb) compounds vibrates along different directions due to the different X (X = As, Sb) lone-pair electrons. Consequently, a pronounced anisotropy is discovered for the lattice thermal conductivity. The synergistic effect of the lone-pair electrons of X (X = As, Sb) atoms and the “static insulation to rattling-like dissipation” properties of the Na<sup>+</sup> ion contribute to the low lattice thermal conductivities (0.52 and 0.55 W m<sup>–1</sup>K<sup>–1</sup> @ 600 K) of NaCdX (X = As, Sb) compounds. Additionally, the TE performance of the NaCdX (X = As, Sb) compounds is evaluated by considering the multicarrier scatterings. The <i>p</i>-type NaCdAs compound exhibits an optimal figure of merit (<i>ZT</i>) of 1.2, while the <i>n</i>-type NaCdSb compound demonstrates a high <i>ZT</i> of 2.1 at 600 K. The present work not only offers a fundamental insight of the transition from the “static insulation” to “rattling-like dissipation” in suppressing lattice thermal conductivity, but also reveals the excellent TE properties of <i>n</i>-type NaCdSb compound.</p>","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 5","pages":"1891–1905 1891–1905"},"PeriodicalIF":7.2,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591011","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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