Journal of Physics and Chemistry of Solids最新文献_第7页

Enhancement of LiFePO4 cathodic material through incorporation of reduced graphene oxide via a simple two-step procedure 通过简单的两步程序加入还原氧化石墨烯，增强 LiFePO4 阴极材料的性能

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-25 DOI: 10.1016/j.jpcs.2024.112353

{"title":"Enhancement of LiFePO4 cathodic material through incorporation of reduced graphene oxide via a simple two-step procedure","authors":"","doi":"10.1016/j.jpcs.2024.112353","DOIUrl":"10.1016/j.jpcs.2024.112353","url":null,"abstract":"<div><div>The aim of the present work is the improvement of LiFePO4 (LFP) as cathodic material for Lithium Batteries (LIBs) by controlled incorporation of graphene oxide (GO) and its subsequent reduction during LFP synthesis. The electrochemical performance of the samples is analysed after reduction treatment of GO in different steps of the synthesis. The purpose of the reduction is to provide LFP particles with higher conductivity through a uniform conductive carbon coating that facilitates the migration of Li+ ions in the cathode for charge-discharge process. These electrochemical measurements revealed an initial discharge capacity of 70.19 mAh g−1 for LFP without GO, 141.3 mAh g−1 and 154.3 mAh g−1 with GO added in heat-treatment and solvothermal step, at 0.5C rate, respectively. Additionally, the cycling stability of the samples with GO improves the corresponding one obtained for pristine LFP. At 0.5C rate cycle-life, the LFP with GO combined with raw materials during solvothermal synthesis, attained capacity retention of 99 % after 100 cycles, decreasing to values of 88 % and 87 % for LFP with GO incorporated just before thermal treatment and LFP without GO. These results indicate that the LFP with GO incorporated initially in the synthesis improves rate capability of the material, reaching reversible capacity of 158.5 mAh g−1 at 0.1C, 154.4 mAh g−1 at 0.2C, 151.3 mAh g−1 at 0.5C, 122.7 mAh g−1 at 1C and 112.6 mAh g−1 at 2C. The improvement in electrochemical behaviour can be attributed to the optimization of the synthesis process that provides a well-crosslinked interior of the composite and, therefore, a stable conductive network which has an associated higher diffusion coefficient.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427031","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}

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X-ray induced synthesis of beta tin (β-Sn) X 射线诱导合成β锡（β-Sn）

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-21 DOI: 10.1016/j.jpcs.2024.112351

引用次数: 0

Improving cycling performance and high rate capability of LiNi0.5Mn0.3Co0.2O2 cathode materials by sol-gel combustion synthesis 通过溶胶-凝胶燃烧合成提高 LiNi0.5Mn0.3Co0.2O2 正极材料的循环性能和高速率能力

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-21 DOI: 10.1016/j.jpcs.2024.112352

{"title":"Improving cycling performance and high rate capability of LiNi0.5Mn0.3Co0.2O2 cathode materials by sol-gel combustion synthesis","authors":"","doi":"10.1016/j.jpcs.2024.112352","DOIUrl":"10.1016/j.jpcs.2024.112352","url":null,"abstract":"<div><div>The layered LiNi0.5Mn0.2Co0.2O2 (NMC532) material displays capacity loss and poor rate performance even though it is a widely used cathode in commercial Li-ion batteries (LIBs). In this work, the structural and electrochemical performance of the NMC532 cathode were optimized using the fuel-to-oxidizer ratio assisted sol-gel combustion synthesis (SCS). It was shown that the fuel-to-oxidizer ratio markedly influenced the exothermicity of the combustion reaction which affected the crystal structure, morphology, and electrochemical performance of the final NCM532 materials. The fuel lean (FL) composition produced NMC532 cathode materials with the biggest crystallite and particle sizes, less cation mixing degree and better layered structure compared with the fuel stoichiometric (FS) and fuel rich (FR) compositions. The FL cell presented an initial discharge capacity of 180 mAh g−1 and the highest capacity retention of 92.2 % when it was cycled at 0.1 C between 2.5 and 4.4 V. Also, the FL cell displayed exceptional rate capability with the average capacities reaching 180, 178, 175, and 173 mAh/g at current densities of 1 C, 3 C, 5 C, and 10 C, respectively between 3.0 and 4.6 V. The EIS tests and dQ/dV plots showed that the FL cell both had the least impedance and polarization. The superior electrochemical performance of the FL material was ascribed to its optimized structural properties. Furthermore, the electrochemical results also show the influence of voltage window and current density on the performance of the NMC532 cathode materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142316115","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}

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Structural and optical investigation of Nb5+-doped Sn3O4 for photoelectrochemical hydrogen production 用于光电化学制氢的掺杂 Nb5+ 的 Sn3O4 的结构和光学研究

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-18 DOI: 10.1016/j.jpcs.2024.112334

{"title":"Structural and optical investigation of Nb5+-doped Sn3O4 for photoelectrochemical hydrogen production","authors":"","doi":"10.1016/j.jpcs.2024.112334","DOIUrl":"10.1016/j.jpcs.2024.112334","url":null,"abstract":"<div><div>We report herein, the microwave-assisted hydrothermal (MAH) synthesis of Nb5+-doped Sn3O4 nanoparticles for the photoelectrochemical production of hydrogen (H2). Nb5+ ions inside the Sn3O4 created structural defects, contributing to a local structural disorder, as confirmed by micro-Raman spectra. Photoluminescence spectroscopy indicated the decrease of the violet-blue–green visible emission after adding Nb5+, revealing the formation of alternative energy pathways for the electron/hole recombination. Through the morphological analysis, it was observed that the Nb5+ dopant slightly changed the morphology of nano-petals in Sn3O4. We demonstrate that the 3 % Nb5+ doped-Sn3O4 photoanode presented higher charge carrier mobility, higher photocurrent density, and an impressive H2 production of 1.50 mmol L−1 in a 3 h experiment, compared to the pure Sn3O4 material. The best performance of the Nb5+ doped Sn3O4 nanomaterial could be ascribed to the formation of new energy levels in the Sn3O4 band gap, thereby inhibiting the electron-hole pair recombination and positively affecting the photoelectrochemical response of the doped material.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322355","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

Quantum nuclear motion in silicene: Assessing structural and vibrational properties through path-integral simulations 硅烯中的量子核运动：通过路径积分模拟评估结构和振动特性

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-18 DOI: 10.1016/j.jpcs.2024.112343

{"title":"Quantum nuclear motion in silicene: Assessing structural and vibrational properties through path-integral simulations","authors":"","doi":"10.1016/j.jpcs.2024.112343","DOIUrl":"10.1016/j.jpcs.2024.112343","url":null,"abstract":"<div>This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting electronic and mechanical properties. Employing path-integral molecular dynamics (PIMD) simulations, we investigate the quantum delocalization of nuclei, unraveling its impact on the behavior of silicene at the atomic scale. Our study reveals that this delocalization induces significant deviations in the structural parameters of silicene, influencing in-plane surface area, bond lengths, angles, compressibility, and overall lattice dynamics. Through extensive simulations, we delve into the temperature-dependent behavior between 25 and 1200 K, unveiling the role of quantum nuclear fluctuations in dictating thermal expansion and phonon spectra. The extent of nuclear quantum effects is assessed by comparing results of PIMD simulations using an efficient tight-binding Hamiltonian, with those obtained from classical molecular dynamics simulations. The observed quantum effects showcase non-negligible deviations from classical predictions, emphasizing the need for accurate quantum treatments in understanding the material’s behavior at finite temperatures. At low <math><mi>T</mi></math>, the 2D compression modulus of silicene decreases by a 14% due to quantum nuclear motion. We compare the magnitude of quantum effects in this material with those in other related 2D crystalline solids, such as graphene and SiC monolayers.</div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022369724004785/pdfft?md5=27849ba3b60998a1ea91df8356aa8e23&pid=1-s2.0-S0022369724004785-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142274233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Tunability in electronic and optical properties of GaS/PbS vdW heterostructure GaS/PbS vdW 异质结构的电子和光学特性的可调谐性

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-18 DOI: 10.1016/j.jpcs.2024.112348

引用次数: 0

Catalytic conversion of acetone and n-butanol over metal incorporated hydrotalcite-derived oxides catalysts 在掺入金属的氢铝酸盐衍生氧化物催化剂上催化丙酮和正丁醇的转化

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-18 DOI: 10.1016/j.jpcs.2024.112349

引用次数: 0

Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study 半 Heusler 化合物 KXSb（X = Be、Mg、Ca 和 Sr）的增强型光电和热电特性：第一原理研究

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-18 DOI: 10.1016/j.jpcs.2024.112345

{"title":"Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study","authors":"","doi":"10.1016/j.jpcs.2024.112345","DOIUrl":"10.1016/j.jpcs.2024.112345","url":null,"abstract":"<div><div>In the present paper, structural, electronic, elastic, thermodynamic, optical, and thermoelectric properties of h-H alloys KXSb (X = Be, Mg, Ca, and Sr) are investigated for the first time. These properties were explored using quantum mechanical model – the density functional theory (DFT) with both GGA-PBE and TB-mBJ exchange-correlation functional. The Boltzmann transport equations and the Full Potential Linearized Augmented Plane wave (FP-LAPW) approach, as built into the WIEN2k code, are used to investigate these properties. The band structures and density of states (DOS) are also studied. The half-Heusler compounds show semiconductor properties with both the GGA and mBJ methods, while the KBeSb alloy exhibits metallic nature under the GGA-PBE approach. The elastic and thermo dynamical properties were also investigated, and the results revealed that the compounds are mechanically and thermally stable. The observed high Debye temperature (<math><mrow><msub><mi>ϴ</mi><mi>D</mi></msub></mrow></math> ) implies that the alloy is harder and possesses a significant Debye sound velocity. The current paper highlights the optical and thermoelectric applications of the alloys. At 900 K, KCaSb exhibits maximum power factors of 8.83 × 1011 (W/mK2s) with the GGA-PBE method and 8.19 × 1011 (W/mK2s) with the TB-mBJ approach.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313027","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

Dynamic interface layer enables epitaxial Li deposition for anode-free Li metal batteries 动态界面层实现了无阳极锂金属电池的外延锂沉积

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-18 DOI: 10.1016/j.jpcs.2024.112350

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Electrical conduction of ferroelectric domains and domain walls in polycrystalline BiFeO3 and Bi5Ti3FeO15 thin films 多晶 BiFeO3 和 Bi5Ti3FeO15 薄膜中铁电畴和畴壁的电导率

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2024-09-17 DOI: 10.1016/j.jpcs.2024.112347

{"title":"Electrical conduction of ferroelectric domains and domain walls in polycrystalline BiFeO3 and Bi5Ti3FeO15 thin films","authors":"","doi":"10.1016/j.jpcs.2024.112347","DOIUrl":"10.1016/j.jpcs.2024.112347","url":null,"abstract":"<div>The unique properties of domain wall conductivity have garnered significant interest for their potential application in non-volatile ferroelectric domain wall memory. In this study, we investigated the electrical conduction within ferroelectric domains and domain walls of polycrystalline BiFeO3 (BFO) and Bi5Ti3FeO15 (BTFO) thin films, which were deposited on Pt/Ta/glass substrates via pulsed laser deposition. BFO thin film consistently demonstrated a (111) orientation, while BTFO thin film exhibited mixed crystallinity, featuring both c-axis and a-axis orientations. This mixed crystallinity in BTFO thin film contributed to a higher remanent polarization of 38.2 μC/cm2 compared to 20.3 μC/cm2 in BFO thin film, which is attributed to the a-oriented crystallinity within the Bi-layered perovskite structure of BTFO thin film. Additionally, BTFO thin film displayed a greater prevalence of 90° domain walls, which enhanced electrical conduction due to charge accumulation, particularly when compared to 180° domain walls. A significant change in resistance was observed when the domain wall was present versus absent, with a more pronounced effect in the BTFO capacitor compared to the BFO capacitor. This is attributed to the higher domain wall conductivity in BTFO thin film, confirming their superiority for use in ferroelectric capacitor devices that leverage domain wall conductivity.</div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142274232","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