Solid State Ionics最新文献_第3页

Protons in (Ga,Sc,In,Y)3+-doped BaFeO3 triple conductors — Site energies and migration barriers investigated by density functional theory calculations

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2025.116788

A. Chesnokov , D. Gryaznov , E.A. Kotomin , J. Maier , R. Merkle

{"title":"Protons in (Ga,Sc,In,Y)3+-doped BaFeO3 triple conductors — Site energies and migration barriers investigated by density functional theory calculations","authors":"A. Chesnokov , D. Gryaznov , E.A. Kotomin , J. Maier , R. Merkle","doi":"10.1016/j.ssi.2025.116788","DOIUrl":"10.1016/j.ssi.2025.116788","url":null,"abstract":"<div><div>BaFeO3-δ is a prototypical “triple-conducting” perovskite combining electronic, proton and oxygen vacancy conductivities. Here, the interaction energies of protons at different sites with Ga3+, Sc3+, In3+, and Y3+ dopants on the Fe site in BaFeO3 are calculated using density functional theory (DFT). The effect of the dopants on the respective proton transfer barriers is also investigated. While for the smaller Ga3+ and Sc3+ dopants a slight trapping of protons in the first and second shell around the dopant is found, in the case of the strongly oversized In3+ and Y3+ the first shell exhibits a repulsive behaviour for protons (despite attractive electrostatic interaction). The calculated proton transfer barriers for different configurations depend sensitively on the local geometry. They follow the previously derived correlations with O-H bond lengths and O···O distances in BaFeO3-δ, corroborating that these quantities are physically meaningful descriptors for proton transfer in perovskites. Overall, a very complex energy landscape is obtained, and the consequences for long-range proton transport are discussed only qualitatively. The combination of a proton-repulsive first shell and the tendency for increased proton barriers suggests that for BaFeO3-δ, instead of the very oversized Y3+ smaller dopants should be considered.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"421 ","pages":"Article 116788"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131188","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}

引用次数: 0

Modeling of lithium ion transport at the LixMn2O4/LiF interface

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116766

P.M. Chekushkin , V.A. Nikitina , S.A. Kislenko

{"title":"Modeling of lithium ion transport at the LixMn2O4/LiF interface","authors":"P.M. Chekushkin , V.A. Nikitina , S.A. Kislenko","doi":"10.1016/j.ssi.2024.116766","DOIUrl":"10.1016/j.ssi.2024.116766","url":null,"abstract":"<div><div>LiF-rich cathode-electrolyte interface (CEI) is of great interest for the development of high-performance Li-ion batteries. However, understanding ion transport through such interface is far from complete, which hinders further improvement of battery performance. To address this issue, we investigated lithium ion transport through LiF layer on LiMn2O4 cathode using density functional theory (DFT). For the vacancy diffusion mechanism, the migration barriers of lithium ion at the LiMn2O4/LiF interface were calculated. It was found that the barriers in LiF do not increase compared to the bulk when approaching the cathode surface. Using the double layer model developed for a solid-solid electrochemical interface and based on the Poisson–Fermi–Dirac equation, the concentration distributions of dominant charge defects at the LixMn2O4/LiF interface was obtained for the composition range 0 ≤ x ≤ 1. Our results indicate an extremely low concentration of lithium vacancies in LiF near the cathode surface, making lithium intercalation hardly possible through the perfect single-crystal LiF which should result in poor rate performance. This suggests that the polycrystalline structure of LiF-rich CEI with multiple grain boundaries and inorganic components, as well as the presence of diffusion-enhancing impurities, are critical to ensure rapid ion transport.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116766"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143167652","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}

引用次数: 0

First-principles study on a lithium fluorooxoborate solid ion conductor

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2025.116786

Shaohui Ding , Jian Sun , Daquan Yang , Huican Mao

引用次数: 0

Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116781

Paul C.M. Fossati

{"title":"Comprehensive assessment of empirical potentials for molecular dynamics simulations of chromia","authors":"Paul C.M. Fossati","doi":"10.1016/j.ssi.2024.116781","DOIUrl":"10.1016/j.ssi.2024.116781","url":null,"abstract":"<div><div>The importance of Cr2O3 (chromia) lies in its ability to form protective layers on chromium-rich metallic alloys, which is utilised in the industry for constructing corrosion-resistant austenitic steels and nickel-based alloys. A better understanding of large defects in Cr2O3 is critical because these defects play a crucial role in the growth kinetics of the protective chromia scale, influencing self-diffusion mechanisms, dominant defect types, and diffusion behaviour, all of which can influence the performance and durability of chromium-based alloys. This study presents a comprehensive evaluation of various empirical potentials for simulating the properties of Cr2O3 in order to determine the best model to use to simulate extended defects. The assessment is focused on structural, thermodynamic, elastic, point defect, and grain boundary characteristics. An extensive literature review was conducted to compile a dataset for validating the available empirical potentials for Cr2O3 from the literature. The evaluation of these empirical potentials provides valuable insights into their strengths and limitations, enabling researchers to make informed decisions when selecting appropriate potentials for simulating various properties of Cr2O3. This study's findings contribute to the ongoing efforts to improve the accuracy and reliability of computational materials science methods for predicting the behaviour of complex oxides.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116781"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169447","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}

引用次数: 0

Divalent ion doping in CaFe₂O₄: A strategy for enhancing electrical conductivity in energy storage materials

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2025.116782

M. Nadeem Madni , Farooq Ahmad , Muhammad Danish , M. Jahangeer , M.U. Islam , Muhammad Adnan , Shahid Atiq , Abdul Shakoor , Ahmed Althobaiti

{"title":"Divalent ion doping in CaFe₂O₄: A strategy for enhancing electrical conductivity in energy storage materials","authors":"M. Nadeem Madni , Farooq Ahmad , Muhammad Danish , M. Jahangeer , M.U. Islam , Muhammad Adnan , Shahid Atiq , Abdul Shakoor , Ahmed Althobaiti","doi":"10.1016/j.ssi.2025.116782","DOIUrl":"10.1016/j.ssi.2025.116782","url":null,"abstract":"<div><div>This study investigates the microstructural and electrical properties of CaFe₂O₄ concentrating on cations' distribution in its spinel structure regarding tetrahedral and octahedral sites. This is achieved by substituting Ca2+ with divalent metal ions like Co2+, Ni2+, Cu2+, and Zn2+. The transition metal-doped CaFe₂O₄ (Ca-ferrite) and other samples were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDX), Raman spectroscopy, dielectric measurements, and electrical resistivity analysis. The creation of a single-phase orthorhombic structure (space group Pnam, No. 62) devoid of impurity phases was validated by XRD patterns, with 64–27 nm crystallite sizes, depending on the dopant (from Co to Zn). SEM micrographs revealed inhomogeneous, agglomerated grains with sizes varying between 95 nm and 35 nm. EDX analysis verified the expected elemental composition, free of impurities. Dielectric characteristics were assessed between 20 Hz and 1 MHz in frequency, adhering to the Maxwell-Wagner polarization model. A notable decrease in DC electrical resistivity was observed, from 4.9 × 107 Ω-cm in undoped CaFe₂O₄ to 3.2 × 106 Ω-cm in Zn-doped samples. This reduction in resistivity is attributed to substituting Ca2+ with transition metal ions of smaller ionic radii, which reduces the hopping length and enhances electron mobility, thereby improving electrical conductivity. These findings suggest that CaFe₂O₄, particularly when doped with conductive elements like Cu and Zn, holds significant potential for application in energy storage devices.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116782"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169443","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}

引用次数: 0

Preparation of MoS2/fungus carbon composite and its lithium-ions storage performance

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2025.116785

Kangjie Zhou, Guixiang Zhong, Jie Li, Jingyi Zhou, Yeqiang Che, Ningrui Zhan, Ze Zhang, Zhenyu Yang, Ji Yu

{"title":"Preparation of MoS2/fungus carbon composite and its lithium-ions storage performance","authors":"Kangjie Zhou, Guixiang Zhong, Jie Li, Jingyi Zhou, Yeqiang Che, Ningrui Zhan, Ze Zhang, Zhenyu Yang, Ji Yu","doi":"10.1016/j.ssi.2025.116785","DOIUrl":"10.1016/j.ssi.2025.116785","url":null,"abstract":"<div><div>MoS2 exhibits a large layer spacing and weak van der Waals forces between its layers, which facilitate the diffusion of lithium ions. As a typical embedded and de-embedded lithium-ions batteries (LIBs) anode material, MoS2 boasts a high theoretical specific capacity, but its undergoes significant structural changes during repeated charging and discharging cycles, leading to rapid capacity degradation. In this study, MoS2/fungus carbon (FC) composites with multilayer graded structures were prepared using biomass fungus. The fungus polysaccharide solution provides amorphous carbon to mantain the layer spacing of MoS2 during the hydrothermal process. As a result, the discharge capacity of MoS2/FC composites reached up to 1067.5 mA h g−1 and 728.6 mA h g−1 at current density of 0.2 A g−1 and 2.0 A g−1, respectively. More importantly, the composites demonstrates excellent long-term performance due to its unique multilayer graded N-doped carbon structure.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116785"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169445","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}

引用次数: 0

Effect of Li+ doping on the color performance and temperature stability of γ-Sm2S3

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116763

Haining Wang, Yueming Li, Kai Li, Fusheng Song, Yi Sun, Zhumei Wang

{"title":"Effect of Li+ doping on the color performance and temperature stability of γ-Sm2S3","authors":"Haining Wang, Yueming Li, Kai Li, Fusheng Song, Yi Sun, Zhumei Wang","doi":"10.1016/j.ssi.2024.116763","DOIUrl":"10.1016/j.ssi.2024.116763","url":null,"abstract":"<div><div>Using Sm2O3 as the samarium source, Li2CO3 as the Li+ doping source, and CS2 as the sulfur source, the yellow pigment Li+-doped γ-Sm2S3 was obtained by solid-phase reaction at 900 °C for 120 min. The effects of different molar ratios of Li and Sm (nLi/nSm = 0–0.20) on the phase composition, color state and temperature stability of γ-Sm2S3 were systematically studied. The structure and properties of the pigment were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and differential thermal gravimetric analysis (TG-DTA). The results showed that the pure α-Sm2S3 phase was obtained after vulcanization without adding Li+. When the ratio of nLi/nSm is 0.02–0.06, α phase and γ phase exist simultaneously. When the ratio of nLi/nSm is 0.08–0.20, α phase has been completely transformed to γ phase. With the increase of nLi/nSm, the color of the sample gradually changed from light green to yellow-green and then to yellow. When the ratio of nLi/nSm is 0.14, the yellowness value of the sample b* reached the highest (L* = 63.25, a* = 4.63, b* = 67.26).</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116763"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169463","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}

引用次数: 0

Unveiling the aging memory effect in Lithium-ion batteries: A thermodynamic approach

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116767

Kenza Maher, Ameni Boumaiza

{"title":"Unveiling the aging memory effect in Lithium-ion batteries: A thermodynamic approach","authors":"Kenza Maher, Ameni Boumaiza","doi":"10.1016/j.ssi.2024.116767","DOIUrl":"10.1016/j.ssi.2024.116767","url":null,"abstract":"<div><div>We discovered that lithium-ion batteries (LIBs) retain a thermodynamic trace of their aging process, a phenomenon referred to here as the “aging memory effect.” This memory effect can be revealed by measuring the entropy and enthalpy of aged cells at two well-defined open-circuit potentials (OCP): <math><msubsup><mi>E</mi><mn>0</mn><mn>1</mn></msubsup></math> = 3.87 V and <math><msubsup><mi>E</mi><mn>0</mn><mn>2</mn></msubsup></math> = 3.94 V.</div><div>The study examined LIB cells consisting of graphite anode and lithium cobalt oxide (LCO) cathode. We observed that the variation in entropy and enthalpy at <math><msubsup><mi>E</mi><mn>0</mn><mn>1</mn></msubsup></math> and <math><msubsup><mi>E</mi><mn>0</mn><mn>2</mn></msubsup></math>, strongly depends on the cells' aging history. <math><msubsup><mi>E</mi><mn>0</mn><mn>1</mn></msubsup></math> and <math><msubsup><mi>E</mi><mn>0</mn><mn>2</mn></msubsup></math> correspond to the potential onset of the phase transitions in the anode and cathode materials, respectively. These phase transitions serve as critical indicators that reflect the internal alterations and degradation mechanisms occurring within the battery over time. By meticulously monitoring the entropy and enthalpy changes at <math><msubsup><mi>E</mi><mn>0</mn><mn>1</mn></msubsup><mspace></mspace></math>and <math><msubsup><mi>E</mi><mn>0</mn><mn>2</mn></msubsup><mo>,</mo></math> we can retrace the battery's aging memory and identify the capacity-limiting electrode. Our findings indicate that these thermodynamic measurements can provide detailed insights into the electrodes' degradation pathways and phase transition behaviors. This knowledge is crucial for developing strategies to enhance the longevity and performance of LIBs.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116767"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169464","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}

引用次数: 0

Sulfur-doped graphene-decorated Li2FeSiO4@C nanocomposite: A novel cathode material for lithium energy storage

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116780

Yanmei Zuo, Li Hua, Deqi Huang, Zhifang Zuo

{"title":"Sulfur-doped graphene-decorated Li2FeSiO4@C nanocomposite: A novel cathode material for lithium energy storage","authors":"Yanmei Zuo, Li Hua, Deqi Huang, Zhifang Zuo","doi":"10.1016/j.ssi.2024.116780","DOIUrl":"10.1016/j.ssi.2024.116780","url":null,"abstract":"<div><div>Li2FeSiO4 has been regarded as a highly advanced cathode material for lithium energy storage because of its high theoretical capacity, good chemical stability and low cost. However, the low Li+ diffusion coefficient and poor electrical conductivity of pure Li2FeSiO4 result in bad rate capability and cyclic property. To address these problems, the designed sulfur-doped graphene-promoted Li2FeSiO4@C (abbreviated as SG-LFS@C) nanocomposite has been fabricated by a simple sol-gel technology and high-temperature solid-state reaction. Electrochemical tests demonstrate that the resulted SG-LFS@C displays superior lithium storage properties than Li2FeSiO4@C (abbreviated as LFS@C). The initial discharge capacities of SG-LFS@C were 260.7 and 139.1 mAh g−1 at 0.1 and 10C, respectively. Even after 400 cycles at 20C, the specific capacity of SG-LFS@C can still reach 116.5 mAh g−1 with the capacity retention rate of 94.9 %. The superior lithium storage performances for SG-LFS@C cathode are mainly attributed to the designed conductive nanostructures and the formed nanosized Li2FeSiO4 particles. Thus, this novel concept provides a new direction for further research on other lithium-ion batteries cathode materials.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116780"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143168761","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}

引用次数: 0

Interface formation by composite electrolytes using Li7La3Zr2O12 / Li2OHBr for bulk-type sintering-free oxide-based all-solid-state batteries

IF 3 4区材料科学

Solid State Ionics Pub Date : 2025-02-01 DOI: 10.1016/j.ssi.2024.116770

Yusuke Taniguchi , Mari Yamamoto , Atsutaka Kato , Masanari Takahashi

{"title":"Interface formation by composite electrolytes using Li7La3Zr2O12 / Li2OHBr for bulk-type sintering-free oxide-based all-solid-state batteries","authors":"Yusuke Taniguchi , Mari Yamamoto , Atsutaka Kato , Masanari Takahashi","doi":"10.1016/j.ssi.2024.116770","DOIUrl":"10.1016/j.ssi.2024.116770","url":null,"abstract":"<div><div>Garnet-type crystalline Li7La3Zr2O12 (LLZs) is an oxide-based electrolyte (SE) that exhibits high ionic conductivity at room temperature. However, the LLZs green compact exhibits a remarkably low conductivity owing to the challenges in deforming LLZ particles using solely cold-pressing. Therefore, the ionic conduction path becomes extremely narrow in point contact, resulting in increased grain boundary resistance. We proposed the realization of a green compact with high ionic conductivity and a large area by combining the antiperovskite-like crystal Li2OHBr as a soft SE and LLZs as a highly conductive hard SE. In this study, highly lithium-ion-conductive composites of LLZs and antiperovskite-like crystal Li2OHBr were prepared using ball milling. The composite powders were then palletized via uniaxial pressing at room temperature. Cross-sectional scanning electron microscopy images of the green compact revealed the presence of Li2OHBr phases in the voids of LLZs particles. The total conductivity of the obtained 30 vol% Li2OHBr-LLZ green compact was 7.1 × 10−5 S cm−1 at 60 °C. Moreover, sintering-free oxide-based all-solid-state battery was successfully fabricated using the 50 vol% Li2OHBr-LLZs composite and LiFePO4 to obtain a reversible capacity of approximately 90 mAh g−1.</div></div>","PeriodicalId":431,"journal":{"name":"Solid State Ionics","volume":"420 ","pages":"Article 116770"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143169446","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}

引用次数: 0