{"title":"Distinct influence of Cd in the electrocatalyst of Ni-Co-Cd/CNFs nanoparticles as a catalyst in direct alcohol fuel cells (DAFCs)","authors":"Al-Anood M. Al-Dies , Somia Awad","doi":"10.1016/j.ssi.2025.116846","DOIUrl":"10.1016/j.ssi.2025.116846","url":null,"abstract":"<div><div>Different percentages of less expensive metal alloy-decorated nanofiber catalysts have been successfully manufactured using the electrospinning method to replace platinum in direct alcohol fuel cells (DAFC). The synthesis and characterization of catalysts, namely Ni-Co-Cd/CNFs, with a metal fixed ratio of 20 % wt. for DAFC applications are the main goals of this work. Two different catalyst concentrations were prepared with fixed nickel concentrations (Ni<sub>12</sub>Co<sub>6</sub>Cd<sub>2</sub> & Ni<sub>12</sub>Co<sub>4</sub>Cd<sub>4</sub>). This research represents the first preparation of ternary Ni-Co-Cd/CNF for DAFC applications. Various methods, including electrochemical tests, transmission electron microscopy, scanning electron microscopy, and x-ray diffraction, are used to characterize the catalysts. Scanning electron microscopy (SEM) revealed that the fabricated sample exhibited a good nanofiber form and a distinct nanoparticle look. The samples' capacity for alcohol electrocatalysis was assessed using cyclic voltammetry, impedance spectroscopy, chronoamperometry, scan rate, and response time. The oxidation peak current density and electrode stability both rise when the concentration of Cd in Ni-Co-Cd/CNF increases. The oxidation peak current density of Ni<sub>12</sub>Co<sub>4</sub>Cd<sub>4</sub> at the optimum ethanol concentration (1 M ethanol in 1 M KOH) is found to be 29.7 mA/cm<sup>2</sup>. While the maximum current density is found to equal 38.86 mA/cm<sup>2</sup>. In addition, the CV results yield the oxidation peak current density to be 3.5 mA/cm<sup>2</sup> at the optimum methanol concentration (1 M methanol in 1 M KOH). Ni<sub>12</sub>Co<sub>4</sub>Cd<sub>4</sub> exhibits promoted electrochemical properties to ethanol electrooxidation rather than methanol oxidation. Furthermore, these findings are enhanced by the highly calculated diffusion coefficient of Ni<sub>12</sub>Co<sub>4</sub>Cd<sub>4</sub> towards ethanol in comparison with methanol (2.30 × 10<sup>−6</sup> cm<sup>2</sup>/s for ethanol and 3.07 × 10<sup>−7</sup> cm<sup>2</sup>/s for methanol). This work has demonstrated how to use a unique technique to develop an efficient alcohol electrooxidation catalyst based on nickel, cobalt, and cadmium nanoparticles.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116846"},"PeriodicalIF":3.0,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Structural transformations and proton conductivity of Me4NHSO4 and nanocomposites Me4NHSO4 - SiO2","authors":"V.G. Ponomareva, I.N. Bagryantseva, E.S. Shutova, T.N. Drebushchak, N.F. Uvarov","doi":"10.1016/j.ssi.2025.116810","DOIUrl":"10.1016/j.ssi.2025.116810","url":null,"abstract":"<div><div>The study is devoted to the quaternary ammonium compounds - Me<sub>4</sub>NHSO<sub>4</sub>. The detailed analysis of the proton conductivity and structural transformations of Me<sub>4</sub>NHSO<sub>4</sub> in a wide temperature range was carried out firstly. A phase transition of Me<sub>4</sub>NHSO<sub>4</sub> at 120°С associated with the appearance of intermediate phase with some orientational disorder of sulfate tetrahedra was observed. The slow rate phase transition at 210 °C to a high-temperature phase was firstly observed. Presumably the high-temperature phase corresponds to a tetragonal syngony. The temperature dependence of the proton conductivity fully corresponds to the structural phase transitions with the significant change of the activation energy at 120 °C from 1.8 eV to 0.7 eV up to 250 °C. The proton conductivity of Me<sub>4</sub>NHSO<sub>4</sub> of the high temperature phase is an order of magnitude higher than that of the related Et<sub>4</sub>NHSO<sub>4</sub> compound and reaches 4*10<sup>−4</sup> S/cm at 250 °C. The electrotransport and structural characteristics of Me<sub>4</sub>NHSO<sub>4</sub> and dispersed silicon dioxide containing composites were also investigated. The investigated (1-x)Me<sub>4</sub>NHSO<sub>4</sub>–xSiO<sub>2</sub> composites (x = 0.5 and 0.7) are characterized by the different degree of salt amorhpization and the conductivity increase.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116810"},"PeriodicalIF":3.0,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143631949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis and electrochemical performance enhancement of Li2MnSiO4 cathode material for lithium-ion batteries via Mn-site Cr doping","authors":"Yuqi Yao , Xin Yan , Shao-hua Luo , Jing Guo","doi":"10.1016/j.ssi.2025.116847","DOIUrl":"10.1016/j.ssi.2025.116847","url":null,"abstract":"<div><div>Li<sub>2</sub>MnSiO<sub>4</sub> stands out as a promising cathode material for lithium-ion batteries (LIBs) because of its remarkable theoretical capacity, excellent thermal stability, low cost, and environmental benefits. However, its practical application is hindered by poor electronic conductivity and lithium-ion diffusion rates. To overcome these challenges, Li<sub>2</sub>Mn<sub>1-x</sub>Cr<sub>x</sub>SiO<sub>4</sub> cathode materials were prepared through solid-state doping and a two-step calcination method. By doping Cr into the Mn site of Li<sub>2</sub>MnSiO<sub>4</sub>, the electrochemical performance can be significantly improved. TG-DTA tests were conducted to determine the optimal calcination temperature to ensure stable synthesis of the material. The research found that an optimal Cr doping level of 0.06 resulted in superior electrochemical performance, achieving a discharge capacity of 174.9 mAh g<sup>−1</sup> at 0.1C. This improvement is due to the reduction in grain size, which increases the specific surface area and enhances Li<sup>+</sup> diffusion. Additionally, the larger ionic radius of Cr creates more vacancies in the lattice, facilitating electron and ion migration. The Cr<img>O bond, being stronger than the Mn<img>O bond, further contributes to improved structural stability. Thus, Cr doping effectively addresses conductivity and diffusion limitations, leading to superior electrochemical performance and advancing high-performance LIBs.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116847"},"PeriodicalIF":3.0,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143631948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Interface design for enhancing the performance of solid oxide cell contact layers between interconnects and solid oxide cells","authors":"Takayuki Nakao , Shuichi Inoue","doi":"10.1016/j.ssi.2025.116841","DOIUrl":"10.1016/j.ssi.2025.116841","url":null,"abstract":"<div><div>In a planar solid oxide cell (SOC) stack, the assembly consists of metal materials and ceramic cells in which various ceramics (such as electrolytes and electrodes) are laminated in multiple layers. Notably, the interface between the air-side electrode and the coated interconnector plays a critical role in determining the performance of the SOC stack, during the manufacturing process. Unlike other SOC cell components, which are typically sintered at high temperature (e.g., over 1000 °C), the contact material at this interface is constructed during the SOC stacking process, generally at a lower temperature range of 750 °C–850 °C. Consequently, the contact material connecting the air electrode and the coated interconnector must exhibit high adhesion and low electrical resistance at 800 °C. In this study, a low-resistance, highly adhesive interface between the air electrode and the interconnector in the SOC stack is developed through diffusion bonding and metal addition at lower temperatures. Co<img>Mn spinel oxides are employed as both the contact material and the coating layer, and a concentration gradient is achieved in the contact material and coating layer, with high adhesion and low resistance facilitated by the interdiffusion of Co and Mn. The heat generated during the oxidation of the added metallic Co promotes sintering, further enhancing adhesion. The diffusion bonding interface and the metal-added diffusion bonding interface were subjected to continuous durability tests over 10,000 h, and no deterioration was observed.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116841"},"PeriodicalIF":3.0,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143631947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Enhancing ionic conductivity in Li₇P₃S₁₁ solid electrolytes via doping strategies: Implications for solid-state lithium-sulfur batteries","authors":"Amirhossein Mirtaleb, Ruigang Wang","doi":"10.1016/j.ssi.2025.116844","DOIUrl":"10.1016/j.ssi.2025.116844","url":null,"abstract":"<div><div>Solid-state electrolytes in the Li₂S-P₂S₅ system have emerged as promising candidates for next-generation all-solid-state batteries (ASSBs) due to their high ionic conductivity and superior electrochemical stability. Among these, the Li₇P₃S₁₁ phase exhibits exceptional ionic conductivity (∼10<sup>−3</sup> S cm<sup>−1</sup> at room temperature), making it a focal point for materials research. This review provides a comprehensive analysis of dopant-driven modifications in Li₇P₃S₁₁, emphasizing their impact on structural evolution, ionic transport, electrochemical performance, and long-term stability. Both cationic (e.g., transition and alkali metals) and anionic (e.g., oxygen) doping strategies are examined, offering insights into their roles in optimizing ionic conductivity and interfacial compatibility. Sulfide dopants enhance lithium-ion mobility and interfacial stability with lithium metal and sulfur cathodes, while oxide dopants improve air stability and suppress dendrite formation. Nitride dopants, though beneficial for interfacial compatibility, may introduce additional resistance at electrode-electrolyte interfaces. Despite these advancements, challenges such as dopant-induced phase instability, synthesis complexity, and environmental sensitivity persist, necessitating a strategic approach to doping. By categorizing dopants based on their chemical interactions with the Li₇P₃S₁₁ matrix, this review outlines a framework for rational dopant selection and design. The insights presented herein provide a foundation for advancing doped solid electrolytes, accelerating the development of high-performance lithium‑sulfur batteries for next-generation energy storage applications.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116844"},"PeriodicalIF":3.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"SiO2 doped halogen-rich argyrodites for high-performance all-solid-state lithium–sulfur batteries","authors":"Jie-Fu Zhuo , Zhi-Feng Yao","doi":"10.1016/j.ssi.2025.116813","DOIUrl":"10.1016/j.ssi.2025.116813","url":null,"abstract":"<div><div>The argyrodite-type sulfide electrolytes (Li<sub>6</sub>PS<sub>5</sub>X, X = Cl, Br, I) have demonstrated numerous benefits for high-performance and secure all-solid-state lithium‑sulfur batteries (ASSLSBs). These advantages include their rapid lithium (Li) ion conduction and exceptional compatibility with the anode. Nevertheless, despite these benefits, the key obstacles for their implementation are the need for higher room-temperature ionic conductivity, improved air/moisture compatibility, and enhanced electrochemical stability. In this study, we propose a halogen-rich argyrodite (Li<sub>5.3</sub>PS<sub>4.3</sub>Cl<sub>1.7-x</sub>Br<sub>x</sub>) to obtain ultrafast ionic conductivity at ambient temperature. To enhance the ionic transport channel, the anion disorder on the site is optimized and the Li vacancies in the structure are increased by substituting anions with halogens (Cl/Br). The Li<sub>5.3</sub>PS<sub>4.3</sub>Cl<sub>0.85</sub>Br<sub>0.85</sub> is synthesized effectively by a high-energy ball milling process, resulting in a remarkable ionic conductivity of 9.07 mS⋅cm<sup>−1</sup> at room temperature. In addition, a SiO<sub>2</sub> dopant is utilized to strengthen the lattice structure of the solid-state electrolyte (Li<sub>5.3+y</sub>Si<sub>y</sub>P<sub>1-y</sub>S<sub>4.3-2y</sub>O<sub>2y</sub>Cl<sub>0.85</sub>Br<sub>0.85</sub>) in order to improve its resistance to air/moisture and enhance its electrochemical stability within specific voltage ranges. The Li<sub>5.4</sub>Si<sub>0.1</sub>P<sub>0.9</sub>S<sub>4.1</sub>O<sub>0.2</sub>Cl<sub>0.85</sub>Br<sub>0.85</sub> with optimized composition demonstrates an ionic conductivity of 8.2 mS⋅cm<sup>−1</sup> at room temperature and exceptional stability in air. The ASSLSBs containing Li<sub>5.4</sub>Si<sub>0.1</sub>P<sub>0.9</sub>S<sub>4.1</sub>O<sub>0.2</sub>Cl<sub>0.85</sub>Br<sub>0.85</sub> exhibit impressive specific capacities of 1191 mAh⋅g<sup>−1</sup> (0.1C after the initial cycle) and 989 mAh⋅g<sup>−1</sup> (0.1C after 100 cycles) at room temperature. Additionally, they demonstrate significant cyclability (83.04 % after 100 cycles) and excellent Coulombic efficiency (>99.5 %). This study presents a novel strategy to promote the application of sulfide electrolytes in fabricating ASSLSBs.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116813"},"PeriodicalIF":3.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Haiyue Gong, Hannes Nederstedt, Seung-Young Choi, Patric Jannasch
{"title":"Rational molecular design of partly fluorinated fuel cell membranes with high proton conductivity under low-humidity conditions","authors":"Haiyue Gong, Hannes Nederstedt, Seung-Young Choi, Patric Jannasch","doi":"10.1016/j.ssi.2025.116837","DOIUrl":"10.1016/j.ssi.2025.116837","url":null,"abstract":"<div><div>Research on proton exchange membranes (PEMs) is closely tied to the development of PEM fuel cells, and the need to overcome the shortcomings of perfluorosulfonic acid PEMs. One of the key challenges is to devise efficient molecular designs towards PEMs with sufficient durability and proton conductivity under reduced humidity. Here, we report on a series of partly fluorinated PEMs based on high-molecular weight poly(arylene tetrafluorophenylsulfonic acid)s, synthesized in polyhydroxyalkylations of perfluoroacetophenone and balanced mixtures of bipenyl and <em>p</em>-terphenyl. Sulfonic acid groups were then introduced on the pendant pentafluorophenyl groups of the resulting polymers through an efficient thiolation-oxidation procedure. The fluorine content of these aromatic polymers was approximately 1/6 of the Nafion® benchmark. Foldable flexible PEMs were produced by tape-casting and showed thermal stability up to 260 °C, as well as excellent radical resistance. The proton conductivity increased with the acid content, and the PEM based on merely biphenyl reached 250 mS cm<sup>−1</sup> at 120 °C under fully humidified conditions, exceeding Nafion® NR212 by a factor 1.6. Under 30 % relative humidity at 80 °C, the same PEM achieved an outstanding 50 mS cm<sup>−1</sup>, surpassing Nafion® by a factor 2.3. With a considerably higher acidity and lower ion exchange capacity than typical sulfonated hydrocarbon polyphenylene PEMs such as Pemion®, and significantly lower fluorine content and higher conductivity than Nafion®, the characteristics of the present PEMs may offer distinct advantages for fuel cells operating under reduced humidity.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116837"},"PeriodicalIF":3.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xianli Song , Lipeng Yang , Yi Liu , Gongying Wang
{"title":"Construction organic composite gel polymer electrolyte for stable solid-state lithium metal batteries","authors":"Xianli Song , Lipeng Yang , Yi Liu , Gongying Wang","doi":"10.1016/j.ssi.2025.116821","DOIUrl":"10.1016/j.ssi.2025.116821","url":null,"abstract":"<div><div>Gel polymer electrolytes (GPEs) synergizing the advantages of both solid and liquid electrolytes are promising electrolyte candidates for lithium metal batteries (LMBs). However, due to the presence of the liquid medium, mechanical performance and thermal stability are compromised. To address this issue, we designed and prepared an organic composite GPEs by immersing a PVDF-HFP fiber membrane in a polyIL-in-salt ionic solution. This process imparts exceptional high-temperature stability (decomposition temperature of 340 °C) and enhanced mechanical performance (Young's modulus of about 6.7 MPa) to the GPEs. The incorporation of polyIL-in-salt ionic solutions is found to enhance the ionic conductivity of GPEs to 0.69 mS cm<sup>−1</sup> at 25 °C, facilitating a homogeneous distribution and accelerating ionic migration. The Li||Li battery utilizing this electrolyte effectively alleviates the concentration polarization and achieves the stable cycle performance over 1200 h at 0.25 mA cm<sup>−2</sup> at 50 °C. Additionally, the lithium metal battery, which incorporates the organic composite gel polymer electrolytes, has exhibited an extraordinary specific capacity of 167.3 mAh g<sup>−1</sup>, accompanied by a retention rate of 99.1 % at 50 °C, even after 100 cycles. This study asserts that the innovative organic composite GPEs exhibit considerable potential for practical applications in lithium metal batteries (LMBs).</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116821"},"PeriodicalIF":3.0,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Guanqiang Ruan , Yupeng Tian , Jing Hua , Zixi Liu , Kuo Yang , Xing Hu
{"title":"Investigation of the effects of magnetic field on the stability and transport properties of lithium ions","authors":"Guanqiang Ruan , Yupeng Tian , Jing Hua , Zixi Liu , Kuo Yang , Xing Hu","doi":"10.1016/j.ssi.2025.116819","DOIUrl":"10.1016/j.ssi.2025.116819","url":null,"abstract":"<div><div>Lithium-ion battery is considered to be the most ideal energy storage material due to its high theoretical specific capacity and low reduction potential. However, the lithium dendrites generated during the charge and discharge cycling hinder its further application. Using density functional theory (DFT) and molecular dynamics methods, the lithium ions transport mechanism on the cathode of LiFePO₄ battery is studied. The influence of magnetic field on the stability and transport properties of lithium-ion battery surface is analyzed. The magnetic field could play a crucial role in enhancing the stability and transport of lithium ions at the interface by promoting a more orderly charge distribution and reinforcing the interfacial bonding. The results show that the magnetic field could effectively enhance the transport of lithium ions. When the magnetic induction intensity is 0.6 T, the surface stability of the electrode material could be effectively promoted, and the electrochemical performance of the battery is the best. In addition, after the introduction of magnetic field, the ion transport properties of the battery are improved. This leads to a reduction in the lithium-ion concentration at the anode, which in turn weakens the driving force and effectively inhibits the formation of lithium dendrites. This study could provide a deeper insight into the effects of magnetic field on lithium-ion battery compared to previous research, filling a gap in the existing knowledge base.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116819"},"PeriodicalIF":3.0,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577565","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A first-principles research of two-dimensional Sc2N monolayer as an anode material for Na, K, Mg, and Ca ion batteries","authors":"Cheng-Wei Lv, Ming-Liang Qin, Yu-Pu He, Meng-Qian Wu, Qin-Sheng Zhu, Shao-Yi Wu","doi":"10.1016/j.ssi.2025.116820","DOIUrl":"10.1016/j.ssi.2025.116820","url":null,"abstract":"<div><div>With the continuous growth in global energy demand and the challenges posed by the intermittent nature of renewable energy, the development of efficient energy storage systems has become increasingly critical. This has spurred significant interest in non‑lithium metal-ion batteries and their high-performance anode materials. Based on first-principles calculations, this study systematically investigates the potential of Sc<sub>2</sub>N monolayers as anode materials for Na, K, Mg, and Ca ion batteries. The results demonstrate that Sc<sub>2</sub>N monolayers exhibit excellent mechanical, thermodynamic, and kinetic stability, along with outstanding electrical conductivity, making them good candidates for the next-generation anode materials. The theoretical capacities and open-circuit voltages of Sc<sub>2</sub>N monolayers for metal ions are as follows: Na (1547.4 mAh/g, 0.321 V), K (343.9 mAh/g, 0.401 V), Mg (2063.2 mAh/g, 0.211 V), and Ca (458.5 mAh/g, 0.292 V). Sc<sub>2</sub>N monolayers also exhibit low ion diffusion barriers of 10.1, 9.7, 32.3, and 38.3 meV for Na, K, Mg, and Ca, respectively. <em>Ab Initio</em> molecular dynamics (AIMD) simulations conducted at 300, 500, and 700 K under fully loaded Na and Mg conditions further confirm the excellent thermal stability of Sc<sub>2</sub>N monolayers. Therefore, Sc<sub>2</sub>N monolayers demonstrate high theoretical capacities, low diffusion barriers, and ideal open-circuit voltages for Na and Mg ion batteries, with superior safety features, underscoring their significant potential for applications in energy storage technologies.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"423 ","pages":"Article 116820"},"PeriodicalIF":3.0,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143563078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}