Journal of Physics and Chemistry of Solids最新文献

DFT study of hydrogen production from formic acid decomposition on PdM/graphene (M=Ni, Cd, Ag, Co, Cr, Mn, Fe): Kinetics and mechanism PdM/石墨烯（M=Ni, Cd, Ag, Co, Cr, Mn, Fe）上甲酸分解制氢的DFT研究：动力学和机理

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-02-04 DOI: 10.1016/j.jpcs.2026.113577

Azar Gharib, Ali Arab

This study investigates the structural, electronic, and catalytic properties of PdM (M = Ni, Cd, Ag, Co, Cr, Mn, Fe) bimetallic-doped graphene nanosheets (G-PdM) for formic acid (FA) decomposition via DFT calculations in both gas and aqueous phases. Binding energy analysis reveals that G-PdMn exhibits the strongest metal-graphene interaction (−14.20 eV in solution), while G-PdCd shows the weakest (−1.45 eV in gas phase). Mechanistic studies of FA decomposition for hydrogen production via the carboxyl pathway reveal that C–H bond activation is the rate-limiting step, with G-PdFe exhibiting the highest catalytic activity in the gas phase (k₁ = 3.82 × 10⁷ s ⁻¹, ΔG^‡ = 29.74 kJ/mol). In contrast, G-PdAg shows severe solvent inhibition (k₁ = 9.30 × 10⁻⁷⁰ s⁻¹ in solution). Thermodynamic and kinetic analyses demonstrate that solvent has a significant influence on reaction barriers, with aqueous-phase entropic penalties (e.g., ΔS^‡ = 1229.70 J/mol K for G-PdNi) altering catalytic performance. These findings highlight G-PdFe, G-PdMn, and G-PdNi as optimal candidates for hydrogen production, offering insights for designing efficient graphene-based catalysts.

本研究通过DFT计算研究了双金属掺杂的PdM （M = Ni, Cd, Ag, Co, Cr, Mn, Fe）石墨烯纳米片（G-PdM）在气相和水相分解甲酸（FA）的结构、电子和催化性能。结合能分析表明，G-PdMn在溶液中表现出最强的金属-石墨烯相互作用（- 14.20 eV），而G-PdCd在气相中表现出最弱的相互作用（- 1.45 eV）。通过羧基途径对FA分解制氢的机理研究表明，C-H键激活是限速步骤，G-PdFe在气相中表现出最高的催化活性（k1 = 3.82 × 107 s−1，ΔG‡= 29.74 kJ/mol）。相比之下，G-PdAg表现出严重的溶剂抑制作用（k1 = 9.30 × 10−70 s−1）。热力学和动力学分析表明，溶剂对反应障碍有显著影响，水相熵惩罚（例如，ΔS‡= 1229.70 J/mol K对于G-PdNi）改变了催化性能。这些发现强调了G-PdFe、G-PdMn和G-PdNi是制氢的最佳候选材料，为设计高效的石墨烯基催化剂提供了见解。

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引用次数: 0

Exploring the effects of oxygen replacement by sulfur in SrTiO3: A comprehensive DFT investigation 硫代氧对SrTiO3中氧的影响：一种全面的DFT研究

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-02-03 DOI: 10.1016/j.jpcs.2026.113575

Łukasz Szeleszczuk , Katarzyna Mądra-Gackowska , Marcin Gackowski

This paper is based on the first-principles density functional (DFT) to investigate systematically the structure, mechanical, electronic, optical and thermal behavior of SrTiO_3-xS_x. The structural optimizations of all the compounds indicated that they were dynamically and mechanically stable. Sulfur substitution at the oxygen site was modeled using a supercell approach. Substituting oxygen with sulfur causes lattice expansion, which weakens the bonding interactions and consequently leads to a reduction in both the elastic moduli and Debye temperature. HSE06 functional calculations demonstrated a positive change in value of the band gap as SrTiO₃, SrTiO₂S, SrTiOS₂ and SrTiS₃ were utilized with the following successive decrease of band gap of 2.737 eV, 1.584 eV, 0.784 eV, and 0.288 eV respectively. The band gap of SrTiO₂S (1.584 eV) closely matches the Shockley–Queisser limit, highlighting its strong potential for efficient photovoltaic applications. Optical analysis revealed an increase in dielectric constant, refractive index and absorption at the visible light with increase in the amount of sulfur content. The quasi-harmonic Debye model predicts the thermal properties, revealing that sulfur substitution leads to an increase in both the Grüneisen parameter and the thermal expansion coefficient, accompanied by a significant decrease in the melting temperature. The lattice thermal conductivity (K_Ph) drops sharply from 62.03 W/mK for SrTiO₃ to 5.53 W/mK SrTiS₃. The minimum thermal conductivity values of S-rich compounds are low and it means that they can be used as thermal barrier coating materials. Overall, sulfur incorporation effectively tunes the mechanical stiffness, electronic band gap, and thermal transport properties, rendering SrTiO₂S and SrTiS₃ promising candidates for efficient optoelectronic and high-temperature energy device applications.

本文基于第一性原理密度泛函（DFT）系统地研究了SrTiO3-xSx的结构、力学、电子、光学和热行为。所有化合物的结构优化表明它们具有动态和机械稳定性。氧位点的硫取代是用超级单体方法模拟的。用硫取代氧会导致晶格膨胀，从而削弱键的相互作用，从而导致弹性模量和德拜温度的降低。HSE06泛函计算表明，SrTiO3、SrTiO2S、SrTiOS2和SrTiS3的带隙值呈正变化，带隙依次减小，分别为2.737 eV、1.584 eV、0.784 eV和0.288 eV。SrTiO2S （1.584 eV）的带隙接近Shockley-Queisser极限，显示出其在高效光伏应用方面的强大潜力。光学分析表明，随着硫含量的增加，介质常数、折射率和可见光吸收增加。准调和Debye模型预测了热学性质，表明硫取代导致颗粒 neisen参数和热膨胀系数增加，同时熔化温度显著降低。SrTiO3的晶格热导率（KPh）从62.03 W/mK急剧下降到5.53 W/mK。富s化合物的最小导热系数较低，这意味着它们可以用作热障涂层材料。总的来说，硫的加入有效地调节了SrTiO2S和SrTiS3的机械刚度、电子带隙和热输运特性，使其成为高效光电和高温能源器件应用的有希望的候选材料。

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引用次数: 0

Doping-driven structural and electronic modulation in Tripentaphene Nanocarbon allotrope 掺杂驱动三五苯纳米碳同素异形体的结构和电子调制

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-02-02 DOI: 10.1016/j.jpcs.2026.113563

Sidney M.G. dos Santos , Vitor J.R. Coutinho , Janaína C. Silva , Paloma V. Silva , Eduardo C. Girão , Ramon S. Ferreira

Tripentaphenes (TPHs) are two-dimensional carbon allotropes composed of periodically arranged acepentalene units. Using density functional theory, we examine boron- and nitrogen-doped TPHs, revealing that substitutional doping slightly modifies lattice parameters—boron expanding and nitrogen contracting—while preserving energetic stability. Electronic behavior depends on structural configuration:

α

- and

σ

-TPHs remain metallic or semimetallic, whereas

β

-TPHs exhibit tunable semiconducting gaps. Effective mass analysis for gapped systems shows pronounced anisotropy, with

β

-/

σ

-co-doped systems displaying large off-diagonal tensor elements, indicating direction-dependent transport and mobility. Raman spectra of semiconducting

β

-TPHs reveal dopant-specific fingerprints: boron doping induces red-shifted

G

-like modes, nitrogen introduces dopant-induced symmetry-breaking breathing-like vibrations analogous to the

D

band, and co-doping generates complex mixed modes, including high-frequency modes. These results highlight

β

-TPHs as promising anisotropic semiconductors for 2D electronics and optoelectronics, with metallic

α

- and

σ

-phases serving as potential contact layers.

三五苯是由周期性排列的接受烯单元组成的二维碳同素异形体。利用密度泛函理论，我们研究了硼和氮掺杂的TPHs，揭示了取代掺杂略微改变了晶格参数-硼膨胀和氮收缩-同时保持了能量稳定性。电子行为取决于结构构型：α-和σ-TPHs仍然是金属或半金属，而β-TPHs表现出可调谐的半导体间隙。缺口体系的有效质量分析显示出明显的各向异性，β-/σ-共掺杂体系显示出较大的非对角张量元，表明了方向依赖的输运和迁移率。半导体β-TPHs的拉曼光谱揭示了掺杂物特异性指纹图谱：硼掺杂诱导了红移的类g模式，氮掺杂诱导了类似于D波段的对称性破坏呼吸振动，共掺杂产生了复杂的混合模式，包括高频模式。这些结果表明，β-TPHs是二维电子学和光电子学中有前景的各向异性半导体，金属α相和σ相是潜在的接触层。

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引用次数: 0

Radiation response of Er3+-doped SrF2 translucent ceramics Er3+掺杂SrF2半透明陶瓷的辐射响应

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-30 DOI: 10.1016/j.jpcs.2026.113567

Naoki Kawano , Takumi Kato , Luiz G. Jacobsohn , Daisuke Nakauchi , Kai Okazaki , Kensei Ichiba , Toshiaki Kunikata , Akihiro Nishikawa , Keiichiro Miyazaki , Takayuki Yanagida

SrF₂ translucent ceramics with ErF₃ molar concentrations of 0.1 % (0.1 %ErF₃–SrF₂), 0.5 % (0.5 %ErF₃–SrF₂), and 1.0 % (1.0 %ErF₃–SrF₂) were fabricated for ionizing radiation measurements with particular emphasis on the near infrared emission. Photoluminescence and scintillation due to the electronic transitions between 4f energy levels in Er³⁺ appeared in the visible and near-infrared spectral range. A weak broadband scintillation peak at around 312 nm was also observed under X-ray excitation. The highest quantum yield in photoluminescence was observed from the 1.0 %ErF₃–SrF₂. The minimum detectable dose rate under X-ray irradiation was evaluated with a InGaAs photodiode for near-infrared scintillators with 1.0 %ErF₃–SrF₂ showing the most intense near-infrared scintillation dose rate of 0.5 mGy/h. Thermoluminescence glow curves were also obtained by recording the thermoluminescence signal in the visible wavelength range. Thermoluminescence intensity decreased with increasing the ErF₃ doping level, and the lowest measurable dose for 0.1 %ErF₃–SrF₂ was 0.1 mGy.

制备了ErF3摩尔浓度分别为0.1% （0.1% ErF3 - SrF2）、0.5% （0.5% ErF3 - SrF2）和1.0% （1.0% ErF3 - SrF2）的SrF2半透明陶瓷，用于电离辐射测量，特别强调近红外发射。在可见光和近红外光谱范围内，Er3+发生了4f能级之间的电子跃迁引起的光致发光和闪烁现象。在x射线激发下，在312 nm处也观察到微弱的宽带闪烁峰。1.0% ErF3-SrF2的光致发光量子产率最高。用InGaAs光电二极管计算了近红外闪烁体在x射线照射下的最小可探测剂量率，ErF3-SrF2浓度为1.0%，显示出最强烈的近红外闪烁剂量率为0.5 mGy/h。通过记录可见波长范围内的热释光信号，得到了热释光曲线。热释光强度随ErF3掺杂量的增加而降低，0.1% ErF3 - srf2的最低可测剂量为0.1 mGy。

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引用次数: 0

Numerical analysis and performance enhancement of CIGS photodetectors with TiO2 and CuI transport layers 具有TiO2和CuI输运层的CIGS光电探测器的数值分析及性能增强

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-29 DOI: 10.1016/j.jpcs.2026.113549

Kanchan Lata, Sanjay Kumar Soni

In this work, a high-performance photodetector is designed using lead-free CIGS (Copper Indium Gallium Selenide) as the active layer, with a TiO₂ layer serving as the electron transport layer and a CuI layer as the hole transport layer. The device was modelled and simulated using SCAPS-1D. Numerical analyses explored the effects of crucial parameters, including the active-layer defect density and donor concentration, series and shunt resistances, absorber thickness, and back-contact work function. The photodetector exhibited a responsivity of 0.84 A/W and a detectivity of 4.7 × 10¹² Jones, reflecting a well-balanced trade-off between photocurrent generation and signal sensitivity. These findings establish the ability of the proposed CIGS-based photodetector design for advanced optoelectronic and sensing applications by focusing on its applications for high-sensitivity, low-noise operation.

本文设计了一种以无铅CIGS（铜铟镓硒化）为活性层，以TiO2层作为电子传输层，以CuI层作为空穴传输层的高性能光电探测器。利用SCAPS-1D对该装置进行建模和仿真。数值分析探讨了关键参数的影响，包括有源层缺陷密度和供体浓度、串联和分流电阻、吸收器厚度和背触点功函数。该光电探测器的响应率为0.84 a /W，探测率为4.7 × 1012 Jones，反映了光电流产生和信号灵敏度之间的良好平衡。这些研究结果通过关注其高灵敏度、低噪声操作的应用，确立了所提出的基于cigs的光电探测器设计用于先进光电和传感应用的能力。

引用次数: 0

The catalytic effect of Ni(CO)4 on the microstructure, dynamics and thermodynamics on Mg-based hydrogen storage materials containing C/Pr2O3 catalytic material Ni(CO)4对含C/Pr2O3催化材料的mg基储氢材料的微观结构、动力学和热力学的催化作用

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-28 DOI: 10.1016/j.jpcs.2026.113564

Hui Yong , Wanming Lin , Ning Wang , Wengang Bu , Liang Liu , Linhai Tian , Jifan Hu , Yanghuan Zhang

In this experiment, the microscopic structure tests of the samples were carried out using material characterization techniques such as transmission electron microscopy, scanning electron microscopy, and X-ray diffraction. Pressure composition-isotherm measurements were performed to evaluate the hydrogen storage performance of the samples. The sample with different Ni(CO)₄ contents were prepared. Notably, the activation energy for dehydrogenation of pure magnesium is 126 kJ/mol, while that of the Mg₉₆NiLa₃ + 5 wt% C/Pr₂O₃ + 1 wt% Ni(CO)₄ sample is 80.1 kJ/mol and that of the Mg₉₆NiLa₃ + 5 wt% C/Pr₂O₃ + 9 wt% Ni(CO)₄ sample is 61.6 kJ/mol. Compared with pure magnesium, the sample's dehydrogenation rate was significantly improved. This is attributed to the ultrafine structure and the "surface film" of Ni(CO)₄, which endow Ni(CO)₄ with a superior catalytic effect during the alloy's hydrogen absorption/desorption process, reducing the reaction threshold. For the Mg₉₆NiLa₃ + 5 wt% C/Pr₂O₃ + 9 wt% Ni(CO)₄ alloy, the enthalpy change of dehydrogenation was 67.4 kJ/mol, indicating that the improvement of the thermodynamic properties corresponding to Ni(CO)₄ is also meaningful.

本实验采用透射电子显微镜、扫描电子显微镜、x射线衍射等材料表征技术对样品进行微观结构测试。通过压力组成-等温线测量来评价样品的储氢性能。制备了不同Ni(CO)4含量的样品。纯镁的脱氢活化能为126 kJ/mol，而Mg96NiLa3 + 5 wt% C/Pr2O3 + 1 wt% Ni(CO)4的脱氢活化能为80.1 kJ/mol, Mg96NiLa3 + 5 wt% C/Pr2O3 + 9 wt% Ni(CO)4的脱氢活化能为61.6 kJ/mol。与纯镁相比，样品的脱氢速率明显提高。这是由于Ni(CO)4的超细结构和“表面膜”使Ni(CO)4在合金吸氢/脱附过程中具有优越的催化作用，降低了反应阈值。对于Mg96NiLa3 + 5 wt% C/Pr2O3 + 9 wt% Ni(CO)4合金，脱氢焓变为67.4 kJ/mol，说明Ni(CO)4对合金热力学性能的改善也是有意义的。

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引用次数: 0

Reactive flash sintering-spark plasma sintering route for high-performance Bi2Te2.7Se0.3 thermoelectric materials in low-grade heat harvesting 低品位集热中高性能Bi2Te2.7Se0.3热电材料的反应闪速烧结-火花等离子烧结路线

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-27 DOI: 10.1016/j.jpcs.2026.113561

Haonan Du , Zhiwei Zhang , Tongkun Liu , Hongmei Xie , Jin Cheng , Lei Wang , Lei Qin

Reactive flash sintering (FS) method was adopted to realize the ultrafast synthesis of phase-pure Bi₂Te_2.7Se_0.3 compound at room temperature within 10 s, featuring micro-nano composite microstructure. The fabrication of highly dense Bi₂Te_2.7Se_0.3 polycrystalline materials with uniform composition was achieved by combining with spark plasma sintering (SPS). The reactive FS method, which is based on high electric field, has been shown to greatly improve the carrier concentration of materials. The effects of sintering temperature on their composition, microstructure and anisotropic transport properties were investigated. The carrier concentrations increase and then decrease with the increase of sintering temperature, reaching a maximum at 400 °C. Along the in-plane direction, the sample sintered at 480 °C exhibits optimal electrical conductivity, Seebeck coefficient, and thermal conductivity due to moderate carrier concentration and significantly enhanced mobility, resulting in substantially improved power factor and ZT value. Thermoelectric (TE) module using the n-type Bi₂Te_2.7Se_0.3 legs cut along the direction perpendicular to the pressing direction and home-made p-type Bi_0.5Sb_1.5Te₃ legs achieves 7.72 mW output power and ∼2.8 % conversion efficiency at ΔT = 120 K, with 77 % and 75 % improvements over parallel-direction legs. As a time-saving and cost-effective route, FS-SPS approach demonstrates great potential for Bi₂Te₃-based TE materials in low-grade heat harvesting.

采用反应闪速烧结（FS）方法，在室温下10 s内实现了相纯Bi2Te2.7Se0.3化合物的超快合成，具有微纳复合微观结构。结合放电等离子烧结（SPS）技术制备了成分均匀的高密度Bi2Te2.7Se0.3多晶材料。基于高电场的反应性FS法已被证明可以大大提高材料的载流子浓度。研究了烧结温度对其组成、组织和各向异性输运性能的影响。随着烧结温度的升高，载流子浓度先升高后降低，在400℃时达到最大值。在480℃下烧结的样品，由于载流子浓度适中，迁移率显著增强，在平面方向上表现出最佳的电导率、塞贝克系数和导热系数，从而大大提高了功率因数和ZT值。采用垂直于压制方向切割的n型Bi2Te2.7Se0.3支腿和自制的p型Bi0.5Sb1.5Te3支腿的热电（TE）模块在ΔT = 120 K时输出功率为7.72 mW，转换效率为2.8%，比平行方向支腿分别提高77%和75%。作为一种节省时间和成本效益的途径，FS-SPS方法显示了bi2te3基TE材料在低品位热收集方面的巨大潜力。

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引用次数: 0

Enhancement of phase change memory properties of GeTe films through GeS 2 incorporation 加入ge2增强GeTe薄膜的相变记忆性能

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-27 DOI: 10.1016/j.jpcs.2026.113559

Abdul Whab, Shahin Parveen, Nidhi Bhatt, Pumlianmunga

Phase change memory (PCM) materials are a promising candidate for non-volatile memory and neuromorphic applications due to their switching properties between amorphous and crystalline states. In the present investigation, we have studied

(GeTe)

_1-x (

GeS

₂)_x(x

=

0, 0.07, 0.14, 0.21) films. A single-step transition is observed in the resistance versus temperature measurement. After the incorporation of

GeS

₂, the crystallization temperature increased from 179 °C to 319 °C (x

=

0.21), the ten-year data retention temperature and the activation energy were raised from 102 °C to 3213 °C, and 2.48 eV to 3.08 eV(x

=

0.21), respectively. The threshold current (

I

_th) was reduced from 0.94 mA to 0.44 mA, which will reduce power consumption. All of the films crystallized with a rhombohedral structure. X-ray photoelectron spectroscopy (XPS) confirms the presence of Ge-S bonds, which localizes the charge carrier and increases the optical band gap (

E

_g) from 0.62 eV(GeTe) to 0.84 eV (x

=

0.21). For data storage and high temperature PCM applications,

(GeTe)

_1-x (

GeS

₂)_x(x

=

0, 0.07, 0.14, 0.21) is a promising candidate due to its high thermal stability, widening band gap, high resistance contrast, and improved data retention temperature.

相变记忆（PCM）材料由于其在非晶态和非晶态之间的转换特性而成为非易失性记忆和神经形态应用的有前途的候选者。在本研究中，我们研究了（GeTe） 1-x (geg2)x（x = 0,0.07, 0.14, 0.21）薄膜。在电阻对温度的测量中观察到一个单步转变。加入ges2后，晶化温度由179℃提高到319℃（x = 0.21），十年数据保留温度由102℃提高到3213℃，十年活化能由2.48 eV提高到3.08 eV（x = 0.21）。阈值电流（I th）从0.94 mA降低到0.44 mA，从而降低功耗。所有的薄膜结晶成菱形结构。x射线光电子能谱（XPS）证实了Ge-S键的存在，使载流子定位，光学带隙（eg）从0.62 eV（GeTe）增加到0.84 eV（x = 0.21）。对于数据存储和高温PCM应用，（GeTe） 1-x (GeS 2)x（x = 0,0.07, 0.14, 0.21）是一个很有前途的候选者，因为它具有高热稳定性，宽带隙，高电阻对比度和改进的数据保留温度。

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引用次数: 0

Modification of zinc metal batteries with ethylene carbonate as an electrolyte additive 以碳酸乙烯为电解质添加剂改性锌金属电池

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-24 DOI: 10.1016/j.jpcs.2026.113558

Meizi Li , Yunhan Li , Changzhe Cui , Cuimei Zhao

The application of aqueous zinc-ion batteries in energy storage systems is hindered by challenges such as uncontrolled zinc dendrite growth and severe parasitic side reactions at the interface between zinc anodes and electrolytes. The incorporation of ethylene carbonate (EC) as an electrolyte additive was found to modulate the hydrogen-bonding network of the electrolyte, thereby reducing water activity and suppressing hydrogen evolution reaction-induced corrosion at the zinc anode. Furthermore, under a current density of 1 mA cm⁻² with a capacity of 1 mAh cm⁻², the Zn symmetric cell demonstrated stable cycling performance over 920 h. When evaluated in a full-cell configuration, the fabricated zinc-polyaniline battery exhibited excellent cyclability, maintaining stable operation for 2500 cycles at a current density of 1 A g⁻¹. This study elucidates key principles for underscoring the promising commercial viability of EC-based additives in developing high-efficiency and long-life aqueous zinc-ion battery systems.

锌枝晶生长不受控制以及锌阳极与电解质界面处存在严重的寄生副反应等问题阻碍了锌离子电池在储能系统中的应用。研究发现，加入碳酸乙烯（EC）作为电解质添加剂可以调节电解质的氢键网络，从而降低锌阳极的水活度，抑制析氢反应引起的腐蚀。此外，在电流密度为1ma cm−2，容量为1mah cm−2的情况下，锌对称电池表现出超过920小时的稳定循环性能。当在全电池配置下进行评估时，制备的锌聚苯胺电池表现出优异的循环性能，在电流密度为1a g−1的情况下保持2500次的稳定运行。本研究阐明了ec基添加剂在开发高效、长寿命水性锌离子电池系统中具有商业可行性的关键原则。

引用次数: 0

Critical role of the depolarization temperature on the electrocaloric response and energy storage performance in the (Bi0.5Na0.5)0.92Ba0.08TiO3 ceramic system 退极化温度对（Bi0.5Na0.5）0.92Ba0.08TiO3陶瓷体系的电热响应和储能性能的影响

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2026-01-23 DOI: 10.1016/j.jpcs.2026.113557

Sobhan M. Fathabad , Vladimir V. Shvartsman , Andrei N. Salak , Tongqing Yang , Doru C. Lupascu , J.D.S. Guerra , A. Peláiz-Barranco

The electrocaloric effect and energy-storage performance of the (Bi_0.5Na_0.5)_0.92Ba_0.08TiO₃ (BNT–8BT) ceramic composition were explored from 250 to 450 K. Anomalous behavior was observed in both the recovered energy density (J_R) as well as the adiabatic temperature change (ΔT_IEC), obtained from the P–E dependence, which extend in a broad temperature range around the previously reported depolarization temperature (T_d = 416 K) for this composition. Maximum values of 360 mJ/cm³ and 37 %, were obtained at 410 K for J_R and η, respectively. A strong discrepancy between the values obtained from direct measurements (ΔT_DEC) and indirect estimation (ΔT_IEC) of the electrocaloric effect was observed, which originates from the irreversibility feature of the field-induced phase transition. ΔT_DEC is positive in the entire studied temperature range and monotonously increases with the increasing electric field. However, ΔT_IEC yields negative values for several temperatures, and changes non-monotonously with the applied field. Furthermore, a significant anomaly in the pyroelectric coefficient is observed around the depolarization temperature, showing a high pyroelectric coefficient value (p ≈ 0.01 μC/cm²⋅K) at room temperature. The obtained results confirm the multifunctional characteristic of the studied ceramic composition and reveal this material as an environmentally friendly lead-free candidate for using in strategic applications based on energy-storage and electrocaloric devices, where the physical properties can be tailored for the operating temperature range close to the depolarization temperature.

在250 ~ 450 K温度下，研究了（Bi0.5Na0.5）0.92Ba0.08TiO3 （BNT-8BT）陶瓷材料的热效应和储能性能。在恢复能量密度（JR）和绝热温度变化（ΔTIEC）中都观察到异常行为，这是由P-E依赖获得的，在先前报道的该成分的退极化温度（Td = 416 K）附近的一个很宽的温度范围内扩展。在410 K时，JR和η的最大值分别为360 mJ/cm3和37%。电热效应的直接测量值（ΔTDEC）和间接估计值（ΔTIEC）之间存在很大差异，这是由于场致相变的不可逆性。ΔTDEC在整个研究温度范围内均为正，且随着电场的增大而单调增加。但是，ΔTIEC对几个温度产生负值，并且随着应用字段的变化而非单调变化。此外，在退极化温度附近，热释电系数存在明显的异常，室温下热释电系数值较高（p≈0.01 μC/cm2·K）。所获得的结果证实了所研究的陶瓷成分的多功能特性，并揭示了该材料作为一种环境友好的无铅候选材料，可用于基于储能和电热器件的战略应用，其中物理性质可以根据接近退极化温度的工作温度范围进行定制。

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引用次数: 0