Journal of Physics and Chemistry of Solids最新文献

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Surface modification of TiO2 coating over single crystalline NMC-83 cathode for lithium-ion batteries 锂离子电池单晶NMC-83阴极上TiO2涂层的表面改性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-28 DOI: 10.1016/j.jpcs.2025.112825
B. Jeevanantham, K.P. Abhinav, M.K. Shobana
{"title":"Surface modification of TiO2 coating over single crystalline NMC-83 cathode for lithium-ion batteries","authors":"B. Jeevanantham,&nbsp;K.P. Abhinav,&nbsp;M.K. Shobana","doi":"10.1016/j.jpcs.2025.112825","DOIUrl":"10.1016/j.jpcs.2025.112825","url":null,"abstract":"<div><div>Nickel-rich NMC cathodes have garnered significant attention as a widely used class of cathodes for lithium-ion batteries. However, oxygen loss at high voltages, structural instabilities during electrochemical cycling, and poor rate capability hinder their use in commercial applications. Titanium oxide (TiO<sub>2</sub>) coating contributes to a high level of lithium storage and improves their long cyclability. A cost-effective wet chemical technique deposits a thin TiO<sub>2</sub> coating over the LiNi<sub>0.83</sub>Mn<sub>0.06</sub>Co<sub>0.11</sub>O<sub>2</sub> (NMC-83) cathode. XRD and FESEM conclude that the NMC-83 particles are unaffected by the thin-layer coating. XPS analysis confirms the presence of coating; it affirms that the irreversible transition between H2 and H3 is strongly mitigated by coating. This results in good cyclic performance at higher cut-off voltages. The NMC-TiO cathode retains 88 % discharge capacity, while the pristine cathode shows only 85.5 % after 70 cycles at a 1C rate. This nano-coating has important implications for high-performance rechargeable batteries used in electric vehicles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112825"},"PeriodicalIF":4.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894376","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
Electronic properties of the F16CuPc molecule-gold interface: Spectroscopic signature of ultra-fast charge delocalization F16CuPc分子-金界面的电子性质:超快电荷离域的光谱特征
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-28 DOI: 10.1016/j.jpcs.2025.112823
Sumona Sinha , Sk Hasanur Jaman , Michael Vorokhta , Manabendra Mukherjee , A.K.M.Maidul Islam
{"title":"Electronic properties of the F16CuPc molecule-gold interface: Spectroscopic signature of ultra-fast charge delocalization","authors":"Sumona Sinha ,&nbsp;Sk Hasanur Jaman ,&nbsp;Michael Vorokhta ,&nbsp;Manabendra Mukherjee ,&nbsp;A.K.M.Maidul Islam","doi":"10.1016/j.jpcs.2025.112823","DOIUrl":"10.1016/j.jpcs.2025.112823","url":null,"abstract":"<div><div>Understanding the charge transfer process at organic/metal interfaces is crucial, as it affects the efficiencies of organic electronics and photovoltaic devices. To this aim, <em>in situ,</em> synchrotron radiation-based photoemission and near-edge X-ray absorption fine structure (NEXAFS) combined with resonant photoemission spectroscopies (RPES) spectra were used to study the interaction and alignment of the adsorbed F<sub>16</sub>CuPc molecules on Au (111) substrate. The polarization-dependent NEXAFS reveals that F<sub>16</sub>CuPc molecules were lying flat on the Au (111) surface at both the sub-monolayer and multilayer coverages. The core-level photoemission findings suggest that an interfacial layer was formed at the molecule-Au interface for an interfacial interaction. Moreover, the molecules remained nearly flat with a small deformation, staying in close contact with the substrate. In addition, employing the core-hole clock technique, the ultrafast interfacial charge transfer time was around 12 fs at the interface of the F<sub>16</sub>CuPc thin film and the Au (111) substrate. Our results consequently provide valuable insights into the charge transfer process of a photo-excited <em>n</em>-type molecule on a metal surface, which will help open a new direction for the realization of the F<sub>16</sub>CuPc for organic electronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112823"},"PeriodicalIF":4.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143895771","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
Influence of calcination temperature on the zinc storage performance of ZnMn2O4 as a cathode material for zinc-ion batteries 焙烧温度对锌离子电池正极材料ZnMn2O4储锌性能的影响
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-28 DOI: 10.1016/j.jpcs.2025.112824
Haiyan Chen , Jinhuan Yao , Jiqiong Jiang , Wenhan Xu , Shunhua Xiao , Yanwei Li
{"title":"Influence of calcination temperature on the zinc storage performance of ZnMn2O4 as a cathode material for zinc-ion batteries","authors":"Haiyan Chen ,&nbsp;Jinhuan Yao ,&nbsp;Jiqiong Jiang ,&nbsp;Wenhan Xu ,&nbsp;Shunhua Xiao ,&nbsp;Yanwei Li","doi":"10.1016/j.jpcs.2025.112824","DOIUrl":"10.1016/j.jpcs.2025.112824","url":null,"abstract":"<div><div>ZnMn<sub>2</sub>O<sub>4</sub> is a promising cathode material for aqueous zinc-ion batteries owing to its high voltage and eco-friendliness. This study synthesizes ZnMn<sub>2</sub>O<sub>4</sub> via coprecipitation and calcination (600–900 °C), investigating temperature effects on structure and performance. Increasing calcination temperature enhances crystallinity and particle size, with optimal results at 800 °C. The ZMO-800 sample exhibits uniform 50–100 nm nanoparticles forming a porous architecture, delivering superior zinc storage: 124.8 mAh g<sup>−1</sup> after 1000 cycles at 1.0 A g<sup>−1</sup> (88.7 % retention) and 136 mAh g<sup>−1</sup> at 3.0 A g<sup>−1</sup>. Enhanced performance stems from improved crystallinity, nanoscale particles, and high surface area. Mechanism analysis via CV, EIS, GITT, and ex-situ XRD/Raman/SEM reveals stable electrochemical behavior. This work provides a simple strategy to optimize ZnMn<sub>2</sub>O<sub>4</sub> cathodes for high-performance ZIBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112824"},"PeriodicalIF":4.3,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143895763","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
Dendrite like nanorod bundles of cobalt phosphate electrodes for efficient water splitting and energy storage applications 枝晶状纳米棒束状磷酸钴电极,用于高效的水分解和储能应用
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-26 DOI: 10.1016/j.jpcs.2025.112808
Sushama M. Nikam , Suhas H. Sutar , Akbar I. Inamdar , Sarfraj H. Mujawar
{"title":"Dendrite like nanorod bundles of cobalt phosphate electrodes for efficient water splitting and energy storage applications","authors":"Sushama M. Nikam ,&nbsp;Suhas H. Sutar ,&nbsp;Akbar I. Inamdar ,&nbsp;Sarfraj H. Mujawar","doi":"10.1016/j.jpcs.2025.112808","DOIUrl":"10.1016/j.jpcs.2025.112808","url":null,"abstract":"<div><div>The design of multifunctional cost-effective electrode materials for energy storage and conversion are the most attractive and promising technologies for producing sustainable and clean energy. Herein, the cobalt phosphate electrodes are synthesized using a Successive Ionic Layer Adsorption and Reaction (SILAR) method on a nickel foam substrate with different cycle numbers such as 20, 40, 60, and 80. For comparison, we also fabricated pure cobalt hydroxide electrodes using similar experimental conditions. The electrochemical supercapacitor and oxygen evolution reaction electrocatalysis properties of these electrodes are systematically studied. The highest specific capacity of the optimized cobalt hydroxide and cobalt phosphate electrodes are found to be 455 and 895 F/g at a current density of 5 mA/cm<sup>2</sup>. Moreover, these electrodes also showed enhanced electrocatalytic activity for cobalt hydroxide and cobalt phosphate with overpotentials of 448 mV and 361 mV at a current density 20 mA/cm<sup>2</sup> respectively. The lower Tafel slope of 116 and 81 mV/dec<sup>1</sup> of cobalt hydroxide and cobalt phosphate indicated the faster reaction kinetics for oxygen evolution reaction. The experimental technique studied in this work provides insights onto the fabrication of the thin film electrodes via simple, easy, and cost-effective ways for energy generation and storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112808"},"PeriodicalIF":4.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882086","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
Silicon decorated graphene nanoplates modified anode and MnO2 interlayer as a multifunctional polysulfides barrier for advanced pre-lithiation silicon-sulfur batteries 硅修饰石墨烯纳米板修饰阳极和二氧化锰中间层作为先进预锂化硅硫电池的多功能多硫化物屏障
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-26 DOI: 10.1016/j.jpcs.2025.112812
Navid Aslfattahi , Maryam Sadat Kiai , Nilgun Baydogan , Lingenthiran Samylingam , Kumaran Kadirgama , Chee Kuang Kok
{"title":"Silicon decorated graphene nanoplates modified anode and MnO2 interlayer as a multifunctional polysulfides barrier for advanced pre-lithiation silicon-sulfur batteries","authors":"Navid Aslfattahi ,&nbsp;Maryam Sadat Kiai ,&nbsp;Nilgun Baydogan ,&nbsp;Lingenthiran Samylingam ,&nbsp;Kumaran Kadirgama ,&nbsp;Chee Kuang Kok","doi":"10.1016/j.jpcs.2025.112812","DOIUrl":"10.1016/j.jpcs.2025.112812","url":null,"abstract":"<div><div>The development of advanced anodes with high capacity and excellent high-rate cycling performance for next generation of sulfur-based batteries has emerged as a significant area of research. In this study, we present a straightforward approach to design and fabricate silicon/graphene nanoplates using a one-step hydrothermal method. Notably, a pomegranate-like structure is achieved in the silicon/graphene nanoplates (Si/GNP) spheres, with distinctive porous pomegranate architecture not only enhances the electrical conductivity of the active silicon but also accommodates substantial volume changes during cycling. Additionally, to enhance redox reactions and hinder shuttle effect, GNP/MnO<sub>2</sub> composites is investigated as an interlayer. The MnO<sub>2</sub> particles are in-situ grown on the surface of the GNP. The metal oxide MnO<sub>2</sub> can enhance chemical adsorption during the electrochemical cycles. As a result, the cell with GNP/MnO<sub>2</sub>interlayer and Si/GNP anode spheres exhibit remarkable cycling stability, delivering capacity retention of 986 mAh g<sup>−1</sup> after 300 cycles, indicating a commendable cycling performance. The cell performance was investigated across different current densities. Notably, substantial discharge capacities of 831 and 719 mAh g<sup>−1</sup> were attained even at 2C and 5C current densities. The synthetic approach we have developed presents an innovative route for high-performance practical anodes and interlayers intended for electrochemical energy storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112812"},"PeriodicalIF":4.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882087","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
First-principles calculations to investigate photovoltaic, photocatalytic, and spintronic properties of Fe-doped and alloyed MgSiO3 perovskite 用第一性原理计算研究掺铁和合金化MgSiO3钙钛矿的光电、光催化和自旋电子性质
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-25 DOI: 10.1016/j.jpcs.2025.112773
Aya Chelh, Boutaina Akenoun, Smahane Dahbi, Hamid Ez-Zahraouy
{"title":"First-principles calculations to investigate photovoltaic, photocatalytic, and spintronic properties of Fe-doped and alloyed MgSiO3 perovskite","authors":"Aya Chelh,&nbsp;Boutaina Akenoun,&nbsp;Smahane Dahbi,&nbsp;Hamid Ez-Zahraouy","doi":"10.1016/j.jpcs.2025.112773","DOIUrl":"10.1016/j.jpcs.2025.112773","url":null,"abstract":"<div><div>The structural, electronic, optical, and photocatalytic properties of pure and iron (Fe)-doped and alloyed MgSiO<sub>3</sub> at silicon (Si) site have been explored using the first-principles calculations based on density functional theory. The results reveal a band gap of 9.10 eV for pure MgSiO<sub>3</sub>, obtained using the PBE-GGA approximation combined with the mBJ potential. The results show that the doped compounds (MgSi<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Fe<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> where x = 0.16 and 0.33) behave as p-type semiconductors with a direct band gap. However, when MgSiO<sub>3</sub> compound is heavily doped, with concentrations reaching between x = 0.83 and x = 1, it exhibits as a semiconductor with an indirect band gap. Moreover, the total substitution (x = 1) of Si by Fe in MgSiO<sub>3</sub> leads to a significant reduction in the band gap value, from 9.10 eV for pure MgSiO<sub>3</sub> (x = 0) to 1.36 eV for MgFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (x = 1). This decrease leads to the increase of the absorption coefficient in the visible region, reaching more than <span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>5</mn></mrow></msup><mspace></mspace><msup><mrow><mi>cm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>. According to thermodynamic analysis based on the enthalpy of formation, every structure under study is stable. Furthermore, the compounds also showed promise in splitting water to generate hydrogen especially at x = 0.16 and x = 0.33 concentrations. The magnetic characteristics calculations prove a useful use of the doped compounds in the spintronics applications. These results suggest that the Fe doped-MgSiO<sub>3</sub> compounds can be used in photovoltaic, photocatalytic, and, spintronic devices, opening up promising prospects for various technological applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112773"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877454","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
Novel synthesis of hybrid 0D/2D heterojunctions of synthesis hybrid Ti3C2 MXene/Carbon dots (CDs)/ZnO for enhanced activity of removal of pharmaceutical pollutants under visible-light 新型合成杂化Ti3C2 MXene/Carbon dots (CDs)/ZnO杂化0D/2D异质结以增强可见光下药物污染物的去除活性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-25 DOI: 10.1016/j.jpcs.2025.112813
Phongsakorn Kantang , Aphinya Thinthasit , Indra Memdi Khoris , David Nugroho , Jaebeom Lee , Pathomthat Srisuk , Suwat Nanan , Rachadaporn Benchawattananon
{"title":"Novel synthesis of hybrid 0D/2D heterojunctions of synthesis hybrid Ti3C2 MXene/Carbon dots (CDs)/ZnO for enhanced activity of removal of pharmaceutical pollutants under visible-light","authors":"Phongsakorn Kantang ,&nbsp;Aphinya Thinthasit ,&nbsp;Indra Memdi Khoris ,&nbsp;David Nugroho ,&nbsp;Jaebeom Lee ,&nbsp;Pathomthat Srisuk ,&nbsp;Suwat Nanan ,&nbsp;Rachadaporn Benchawattananon","doi":"10.1016/j.jpcs.2025.112813","DOIUrl":"10.1016/j.jpcs.2025.112813","url":null,"abstract":"<div><div>This study investigates the production and photocatalytic efficacy of a Ti<sub>3</sub>C<sub>2</sub> MXene/CDs/ZnO composite for the degradation of pharmaceutical contaminants, namely metronidazole and paracetamol, under visible light and sunlight. The catalyst was produced via a hydrothermal process and studied using XRD, SEM, TEM, FTIR, UV–Vis DRS, and EIS techniques. The findings demonstrate substantial photocatalytic efficacy, attaining 99 % degradation of metronidazole and paracetamol in 100 and 180 min, respectively, under visible light. Optimal photocatalytic conditions were determined, encompassing pollutant concentration, catalyst dosage, and pH. Mechanistic investigations reveal hydroxyl radicals as the principal active species, augmented by superoxide anions and holes. The catalyst exhibited strong reusability across five cycles with negligible efficiency decline. The application in actual water source demonstrated significant degradation efficiencies, highlighting its potential for environmental restoration.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112813"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887674","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
Exploring interstitial electronic states in electride materials: DFT+U+V insights into Li8Au 探索电子材料中的间隙电子态:DFT+U+V对Li8Au的洞察
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-25 DOI: 10.1016/j.jpcs.2025.112772
Dmitry Y. Novoselov, Mary A. Mazannikova
{"title":"Exploring interstitial electronic states in electride materials: DFT+U+V insights into Li8Au","authors":"Dmitry Y. Novoselov,&nbsp;Mary A. Mazannikova","doi":"10.1016/j.jpcs.2025.112772","DOIUrl":"10.1016/j.jpcs.2025.112772","url":null,"abstract":"<div><div>Using Li<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span>Au electride as a model system, we investigate the way to account for local and non-local correlation effects on interstitial states in electrides employing DFT+U+V approach, which incorporates both on-site and inter-site Coulomb interactions. It accurately captures the correlations in the states of the atoms composing the cavity frameworks, which effectively form the electride orbitals localized within these cavities. A comparison between DFT+U+V and Dynamical Mean Field Theory (DMFT), where the interstitial quasi-atomic state is explicitly treated as a correlated impurity, finds that the former is able to reveal the essential features of the Li<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span>Au electride electronic structure. In this way, it is possible to observe the formation of well-localized magnetic moments that do not belong to the atoms of the crystal lattice framework. These findings provide an effective methodology for identifying the electronic structure of low-dimensional correlated electrides and investigating their related physical properties.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112772"},"PeriodicalIF":4.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878798","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
Novel 2D transition metal carbo-chalcogenides as anode materials: A comparative study of Sc2S2C and Sc2Se2C monolayers 新型二维过渡金属碳硫族化合物作为负极材料:Sc2S2C与Sc2Se2C单层的比较研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-24 DOI: 10.1016/j.jpcs.2025.112779
Shahab Rahimi Herabad, H. Rahimpour Soleimani, Mohammad Ali Mohebpour
{"title":"Novel 2D transition metal carbo-chalcogenides as anode materials: A comparative study of Sc2S2C and Sc2Se2C monolayers","authors":"Shahab Rahimi Herabad,&nbsp;H. Rahimpour Soleimani,&nbsp;Mohammad Ali Mohebpour","doi":"10.1016/j.jpcs.2025.112779","DOIUrl":"10.1016/j.jpcs.2025.112779","url":null,"abstract":"<div><div>The increasing global demand for efficient energy storage systems has prompted extensive research aimed at enhancing the performance of rechargeable batteries, particularly through the discovery and application of novel two-dimensional (2D) materials. Transition metal carbo-chalcogenides (TMCC), a class of nanosheets, show great promise due to their high electrical conductivity and significant lithium storage capacity, making them excellent candidates for anode materials in metal-ion batteries. In this study, we investigate and compare the structural stability and electrochemical performance of two such monolayers, Sc<sub>2</sub>S<sub>2</sub>C and Sc<sub>2</sub>Se<sub>2</sub>C, as anodes in rechargeable lithium-ion and sodium-ion batteries. Using first-principles density functional theory (DFT) calculations, we predict low diffusion barriers for lithium ion migration on both surfaces, enabling rapid ion diffusion and promising fast charge/discharge rates. Furthermore, the capacity for multi-layer lithium adsorption results in storage capacities exceeding 600 mAh/g, with an average open-circuit voltage (OCV) around 0.6 V for both materials, positioning them as highly suitable for anode applications. Our comprehensive analysis highlights the potential of Sc<sub>2</sub>S<sub>2</sub>C and Sc<sub>2</sub>Se<sub>2</sub>C monolayers as high-performance anode materials for next-generation energy storage systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112779"},"PeriodicalIF":4.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882844","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
Lowering of lattice thermal conductivity through strain application on LiCaB half-heusler alloys in presence of aliovalent doping 在含有价掺杂的LiCaB半heusler合金上施加应变降低晶格热导率
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-04-24 DOI: 10.1016/j.jpcs.2025.112809
Geetimallika Das, Bulumoni Kalita
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