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Potential of Polyvinyl Chloride-Derived Carbons: Progress, Challenges, and Prospects for Energy Storage Applications 聚氯乙烯衍生碳的潜力:储能应用的进展、挑战和前景
Pub Date : 2025-12-22 DOI: 10.1002/est2.70306
Pawan Singh Dhapola, Manoj Karakoti, Monika Matiyani, Shubham Kathuria, Neelam Rawat, Markus Diantoro, Vinay Deep Punetha, Pramod K. Singh

Polyvinyl chloride (PVC), one of the most widely produced synthetic polymers, has recently captured attention as a versatile precursor of carbon for energy storage applications. The transformation of PVC waste into functional carbon materials not only mitigates environmental concerns associated with plastic pollution but also provides a sustainable route for the development of advanced electrode materials. In this context, dechlorination strategies, temperature, and the use of activating agents are critical to controlling the carbonization process to obtain high-quality carbon materials while minimizing the release of HCl and other by-products. These parameters critically influence the structure, porosity, and electrochemical performance of the resulting carbons. Therefore, this review summarizes the latest advancements in PVC-derived carbons, highlighting their application in supercapacitors and batteries (Li+-ion, Na+-ion, and K+-ion), and further discusses existing challenges and emerging opportunities for their integration into next-generation energy storage technologies.

聚氯乙烯(PVC)是生产最广泛的合成聚合物之一,最近作为一种多用途的碳前体用于储能应用而引起了人们的关注。将PVC废料转化为功能碳材料不仅减轻了与塑料污染相关的环境问题,而且为先进电极材料的发展提供了可持续的途径。在这种情况下,脱氯策略、温度和活化剂的使用对于控制炭化过程以获得高质量的碳材料,同时最大限度地减少HCl和其他副产物的释放至关重要。这些参数对所得碳的结构、孔隙度和电化学性能有重要影响。因此,本文综述了pvc衍生碳的最新进展,重点介绍了其在超级电容器和电池(Li+离子,Na+离子和K+离子)中的应用,并进一步讨论了将其集成到下一代储能技术中的现有挑战和新兴机遇。
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引用次数: 0
Carbon Aerogel/Myristic Acid Palmitic Acid Phase Change Composites With High Solar/Electro-Thermal Conversion for Thermal Energy Storage 碳气凝胶/肉豆蔻酸棕榈酸相变复合材料的高太阳能/电热转换用于热能储存
Pub Date : 2025-12-18 DOI: 10.1002/est2.70326
Yunlin Wu, Zekun Wang, Xianjie Liu, Xin Min, Yangai Liu, Ruiyu Mi, Xiaowen Wu, Zhaohui Huang, Minghao Fang

Phase change materials (PCMs) have garnered significant attention in thermal storage owing to their high latent heat, near-constant phase transition temperature, and negligible volumetric change during phase transition. However, their inherent disadvantages, such as leakage during melting, low thermal conductivity, poor photothermal response, and electrical insulation, have considerably limited their practical application in solar energy utilization and electrothermal conversion systems. In this study, we propose for the first time the design and fabrication of a lightweight biomass-derived carbon aerogel (CKA) with a highly porous structure and superior light absorption, prepared via controlled carbonization process using natural kapok fibers (KF) with sodium silicate as the structural binder. The resultant CKA was employed as the encapsulation of myristic acid-palmitic acid (MA-PA) binary PCM by a vacuum impregnation method. The obtained CKA/MA-PA composite PCMs (CMPPs) exhibit excellent form stability, enhanced thermal properties, and high energy storage density. These results show that the unique three-dimensional network structure of CKA enables a high PCM loading ratio (> 80%) and outstanding thermal cycling reliability. The carbonized structure forms continuous heat conduction pathways, yielding a thermal conductivity of 1.676 W m−1 K−1, which is 3.37 times higher than that of the noncarbonized samples (KMPP). Moreover, CMPPs demonstrate a high enthalpy of phase change (165.7–166.2 J/g) and significantly improved photo/electro-to-thermal conversion performance. The design offers a novel biomass-carbonization-based strategy for developing high-performance composite PCMs, which show great potential for applications in solar energy storage and building energy efficiency.

相变材料(PCMs)由于其高潜热,相变温度接近恒定,相变过程中体积变化可忽略不计,在储热方面受到了极大的关注。然而,它们固有的缺点,如熔化时泄漏、导热系数低、光热响应差、电绝缘等,极大地限制了它们在太阳能利用和电热转换系统中的实际应用。在这项研究中,我们首次提出了一种轻质生物质衍生碳气凝胶(CKA)的设计和制造,具有高多孔结构和优越的光吸收性,以天然木棉纤维(KF)为结构粘合剂,通过可控碳化工艺制备。采用真空浸渍法制备了肉豆酱酸-棕榈酸(MA-PA)二元PCM。所制得的CKA/MA-PA复合PCMs (CMPPs)具有优异的形态稳定性、增强的热性能和较高的储能密度。这些结果表明,CKA独特的三维网络结构使其具有较高的PCM加载率(> 80%)和出色的热循环可靠性。碳化后的结构形成连续的热传导通道,其导热系数为1.676 W m−1 K−1,是未碳化样品(KMPP)的3.37倍。此外,CMPPs还具有较高的相变焓(165.7-166.2 J/g),并显著提高了光/电-热转换性能。该设计为开发高性能复合pcm提供了一种基于生物质碳化的新策略,该策略在太阳能储能和建筑节能方面具有巨大的应用潜力。
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引用次数: 0
Genetic Algorithm-Based PID Tuning and Time-of-Use Tariff-Based Control for Bidirectional Operation and Cost Optimization of EV Bidirectional Charging 基于遗传算法PID整定和分时电价控制的电动汽车双向充电运行与成本优化
Pub Date : 2025-12-18 DOI: 10.1002/est2.70317
Sarasij Adhikary, Pabitra Kumar Biswas, Furkan Ahmad, Ameni Boumaiza

Incorporating energy aggregators is essential for reducing the strain placed on the system by coordinating Electric Vehicle (EV) charging activities. As EV adoption accelerates, their charging demand, particularly under Grid-to-Vehicle (G2V) operations, significantly alters the system's load profile. A Time-of-Use (TOU) tariff plan is used to alleviate the problems caused by peak demand and decrease the peak-to-valley load differential, promoting more balanced energy consumption patterns. To enable bidirectional power flow in Vehicle-to-Grid (V2G) applications, to enable energy exchange between EVs and the grid, certain chargers are needed, thereby providing economic incentives to users. In this work, a comprehensive bidirectional EV charging model is developed using the MATLAB/Simulink platform. The model comprises a DC-DC bidirectional converter, an AC-DC front-end, and an LCL filter, all configured for a Level 2 charger that supports a 32A bidirectional current. The Proportional-Integral (PI) controller, on which the control strategy is based, has its settings improved by a Genetic Algorithm (GA) to improve system performance. An evaluation of previous research informs the TOU tariff structure used for cost analysis. Simulation results demonstrate the efficacy of the proposed GA-based optimization framework in minimizing operational costs during both V2G and G2V modes, while considering the charger's power rating and dynamic pricing signals.

整合能量聚合器对于通过协调电动汽车(EV)充电活动来减少系统压力至关重要。随着电动汽车普及的加速,它们的充电需求,特别是在电网到汽车(G2V)运营下,极大地改变了系统的负载状况。利用分时电价计划缓解高峰需求带来的问题,减小峰谷负荷差,促进更平衡的能源消费模式。为了实现车辆与电网(V2G)应用中的双向功率流,为了实现电动汽车与电网之间的能量交换,需要一定的充电器,从而为用户提供经济激励。本文利用MATLAB/Simulink平台开发了电动汽车双向充电综合模型。该模型包括一个DC-DC双向转换器、一个AC-DC前端和一个LCL滤波器,所有这些都配置为支持32A双向电流的2级充电器。作为控制策略基础的比例积分(PI)控制器,通过遗传算法(GA)对其设置进行改进,以提高系统性能。对先前研究的评估为用于成本分析的分时电价结构提供了信息。仿真结果表明,在考虑充电器额定功率和动态定价信号的情况下,所提出的基于ga的优化框架在最小化V2G和G2V模式下的运行成本方面都是有效的。
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引用次数: 0
Intercalation-Enabled Charge Storage in Tertiary Nanocomposites of Polypyrrole, Sulphonated Carbon Quantum Dots, and Y2O3 for Advanced Asymmetric Supercapacitors 先进非对称超级电容器中聚吡咯、磺化碳量子点和Y2O3三级纳米复合材料的插层电荷存储
Pub Date : 2025-12-18 DOI: 10.1002/est2.70319
Monika Dhanda

This research involved the synthesis and systematic evaluation of a series of ternary nanocomposites made from polypyrrole (PPY), sulphonated carbon quantum dots (CQDs), and yttrium oxide (Y2O3) as advanced electrode materials for high-performance supercapacitors. The combination of CQDs and Y2O3 within the conductive PPY matrix resulted in a synergistic enhancement of electrochemical properties, featuring excellent electrical conductivity, numerous redox-active sites, and superior structural stability. Among all formulations, the 0.4 PCY(PPY, sulphonated CQDs, and Y2O3) composite demonstrated the highest specific capacitance of 894.3 F/g at a rate of 2 mV/s, surpassing pure PPY (493.3 F/g), CQDs (128.2 F/g), and Y2O3 (398.2 F/g). This significant enhancement is attributed to the optimized charge transfer pathways facilitated by CQDs and the strong pseudocapacitive effect of Y2O3, which promote efficient ion diffusion and electron transport. Galvanostatic charge–discharge tests further validated the exceptional performance of 0.4 PCY, which achieved a specific capacitance of 860.16 F/g at 1 A/g, maintaining 42% (361.79 F/g) even at 5 A/g. The electrode reached an impressive energy density of 119.4 Wh/kg and a corresponding power density of 2022.5 W/kg, exhibiting remarkable cycling stability with 98.1% capacitance retention after 10 000 cycles. These findings illustrate the high reversibility and durability of the composite. An asymmetric supercapacitor (ASC) device constructed with 0.4 PCY as the positive electrode successfully powered a 1 V Light-emitting diode (LED) for 4.43 min following a 10-min charge at 3 V, demonstrating its practical applicability. In summary, the study emphasizes the 0.4 PCY nanocomposite as a promising and efficient electrode material for future flexible and high-energy-density supercapacitor systems.

本研究包括合成和系统评价一系列由聚吡咯(PPY)、磺化碳量子点(CQDs)和氧化钇(Y2O3)制成的三元纳米复合材料作为高性能超级电容器的先进电极材料。CQDs和Y2O3在导电PPY基体内的结合导致了电化学性能的协同增强,具有优异的导电性、众多的氧化还原活性位点和优异的结构稳定性。在所有配方中,0.4 PCY(PPY、磺化CQDs和Y2O3)复合材料在2 mV/s速率下表现出最高的比电容894.3 F/g,超过了纯PPY (493.3 F/g)、CQDs (128.2 F/g)和Y2O3 (398.2 F/g)。这种显著的增强是由于CQDs优化了电荷转移途径和Y2O3的强赝电容效应,促进了有效的离子扩散和电子传递。恒流充放电测试进一步验证了0.4 PCY的卓越性能,在1 a /g时实现了860.16 F/g的比电容,即使在5 a /g时也保持了42% (361.79 F/g)。该电极的能量密度为119.4 Wh/kg,相应的功率密度为2022.5 W/kg,具有良好的循环稳定性,循环10000次后电容保持率为98.1%。这些发现说明了复合材料的高可逆性和耐久性。以0.4 PCY为正极构建的非对称超级电容器(ASC)器件,在3v电压下充电10 min后,成功地为1v发光二极管(LED)供电4.43 min,证明了其实用性。总之,该研究强调了0.4 PCY纳米复合材料作为未来柔性和高能量密度超级电容器系统的一种有前途的高效电极材料。
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引用次数: 0
Magnetic Field Induced Improved Performance of Asymmetric Supercapacitor Device Based on RGO and CoFe2O4/RGO Nanocomposite 磁场诱导下RGO和CoFe2O4/RGO纳米复合材料非对称超级电容器器件性能的改善
Pub Date : 2025-12-11 DOI: 10.1002/est2.70322
Pooja Devi, Manish Srivastava, Debabrata Mishra

Supercapacitors have gained substantial attention as devices for storing energy. This is because of their exceptional power density, rapid charging-discharging process, and longer lifetime. In this study, a hydrothermal synthesis procedure was followed to prepare two distinct nanostructures: cobalt ferrite (CoFe2O4) nanoparticles and cobalt ferrite-reduced graphene oxide (CoFe2O4/RGO) nanocomposite. Our results indicate that CoFe2O4 NPs has a specific capacity of 44.12 mA h g−1 at 0.5 A g−1, whereas CoFe2O4/RGO nanocomposite has a specific capacity of 198.62 mA h g−1at the same current density. Subsequently, we utilized the positive electrodes as CoFe2O4/RGO nanocomposite and RGO as the negative electrode to fabricate asymmetric supercapacitor devices. For the CoFe2O4/RGO//RGO asymmetric supercapacitor device, we measure a specific capacity of 60.15 mA h g−1 (@1 Ag−1). The energy density and power density of the device are found to be 13.36 W h kg−1 and 802 W kg−1, respectively, at the same current density. Notably, when subjecting the CoFe2O4/RGO//RGO asymmetric supercapacitor devices to a 0.5 T external magnetic field, a significant enhancement in specific capacity was recorded, with an increase of ∼36% (81.96 mA h g−1) at 1 A g−1 of current density.

超级电容器作为储存能量的装置已经引起了广泛的关注。这是因为它们具有卓越的功率密度、快速的充放电过程和更长的使用寿命。在本研究中,采用水热合成方法制备了两种不同的纳米结构:钴铁氧体(CoFe2O4)纳米颗粒和钴铁氧体还原氧化石墨烯(CoFe2O4/RGO)纳米复合材料。结果表明,CoFe2O4纳米复合材料在0.5 a g−1电流下的比容量为44.12 mA h g−1,而CoFe2O4/RGO纳米复合材料在相同电流密度下的比容量为198.62 mA h g−1。随后,我们以CoFe2O4/RGO纳米复合材料为正极,RGO为负极制备了非对称超级电容器器件。对于CoFe2O4/RGO//RGO非对称超级电容器器件,我们测量了60.15 mA h g−1 (@1 Ag−1)的比容量。在相同电流密度下,器件的能量密度为13.36 W h kg−1,功率密度为802 W kg−1。值得注意的是,当将CoFe2O4/RGO//RGO非对称超级电容器器件置于0.5 T外磁场中时,比容量显著增强,在电流密度为1 ag−1时,比容量增加了约36% (81.96 mA h g−1)。
{"title":"Magnetic Field Induced Improved Performance of Asymmetric Supercapacitor Device Based on RGO and CoFe2O4/RGO Nanocomposite","authors":"Pooja Devi,&nbsp;Manish Srivastava,&nbsp;Debabrata Mishra","doi":"10.1002/est2.70322","DOIUrl":"https://doi.org/10.1002/est2.70322","url":null,"abstract":"<div>\u0000 \u0000 <p>Supercapacitors have gained substantial attention as devices for storing energy. This is because of their exceptional power density, rapid charging-discharging process, and longer lifetime. In this study, a hydrothermal synthesis procedure was followed to prepare two distinct nanostructures: cobalt ferrite (CoFe<sub>2</sub>O<sub>4</sub>) nanoparticles and cobalt ferrite-reduced graphene oxide (CoFe<sub>2</sub>O<sub>4</sub>/RGO) nanocomposite. Our results indicate that CoFe<sub>2</sub>O<sub>4</sub> NPs has a specific capacity of 44.12 mA h g<sup>−1</sup> at 0.5 A g<sup>−1</sup>, whereas CoFe<sub>2</sub>O<sub>4</sub>/RGO nanocomposite has a specific capacity of 198.62 mA h g<sup>−1</sup>at the same current density. Subsequently, we utilized the positive electrodes as CoFe<sub>2</sub>O<sub>4</sub>/RGO nanocomposite and RGO as the negative electrode to fabricate asymmetric supercapacitor devices. For the CoFe<sub>2</sub>O<sub>4</sub>/RGO//RGO asymmetric supercapacitor device, we measure a specific capacity of 60.15 mA h g<sup>−1</sup> (@1 Ag<sup>−1</sup>). The energy density and power density of the device are found to be 13.36 W h kg<sup>−1</sup> and 802 W kg<sup>−1</sup>, respectively, at the same current density. Notably, when subjecting the CoFe<sub>2</sub>O<sub>4</sub>/RGO//RGO asymmetric supercapacitor devices to a 0.5 T external magnetic field, a significant enhancement in specific capacity was recorded, with an increase of ∼36% (81.96 mA h g<sup>−1</sup>) at 1 A g<sup>−1</sup> of current density.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145719546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Valorizing Refinery Byproducts: Thermal Enhancement of Paraffin Wax With Algerian Slack Wax for Energy Storage 炼油副产品的增值:用阿尔及利亚松蜡对石蜡进行热强化储能
Pub Date : 2025-12-07 DOI: 10.1002/est2.70308
Djahida Mahmoudi, Abdel Illah Nabil Korti, Houcine Guellil, Houssem Hachemi, Noureddine Embarek

The global transition to sustainable energy systems demands high-performance thermal energy storage, with paraffin wax standing as a prominent phase change material (PCM) due to its high latent heat, chemical stability, and cost-effectiveness. However, its low thermal conductivity (about 0.2 W/m·K) and phase segregation significantly limit its practical application. While nanofillers and carbon additives can enhance conductivity, they often reduce latent heat, increase costs, and complicate processing. This study introduces a novel, sustainable solution by valorizing Algerian slack wax, a local petroleum refinery byproduct, as a multifunctional enhancer for paraffin. Composites with 6, 10, 15, and 20 mass% slack wax were formulated and characterized using the T-history method. The results demonstrate a breakthrough in simultaneous property enhancement, overcoming typical trade-offs. The 20% composite achieved a 35.65% increase in latent heat (from 106.93 to 145.06 kJ/kg), a 30.48% rise in specific heat (from 3.51 to 4.58 kJ/kg·K), and a 33% improvement in thermal conductivity (from 0.18 to 0.24 W/m·K in the solid state). Furthermore, the material's thermal responsiveness was enhanced, with a 25% reduction in solidification time (from 165 to 120 s) and a 20% faster melting rate (from 125 to 100 s). These improvements are attributed to molecular interactions that disrupt paraffin's crystalline order, facilitating more efficient phonon transport and energy distribution. By transforming an industrial waste into a high-performance PCM, this work provides a cost-effective, scalable, and circular pathway for advanced thermal storage, directly benefiting solar energy integration, building efficiency, and industrial waste heat recovery.

全球向可持续能源系统的过渡需要高性能的热能储存,石蜡由于其高潜热、化学稳定性和成本效益而成为一种突出的相变材料(PCM)。然而,其低导热系数(约0.2 W/m·K)和相偏析严重限制了其实际应用。虽然纳米填料和碳添加剂可以提高电导率,但它们往往会降低潜热,增加成本,并使加工复杂化。本研究介绍了一种新颖的、可持续的解决方案,即对当地炼油厂的副产品阿尔及利亚松蜡进行增值,作为石蜡的多功能增强剂。分别配制了质量%为6、10、15和20的软蜡复合材料,并用t -历史法对其进行了表征。结果表明,在同时性能增强方面取得了突破,克服了典型的权衡。20%复合材料的潜热提高了35.65%(从106.93提高到145.06 kJ/kg),比热提高了30.48%(从3.51提高到4.58 kJ/kg·K),导热系数提高了33%(从0.18提高到0.24 W/m·K)。此外,材料的热响应性得到增强,凝固时间缩短了25%(从165秒减少到120秒),熔化速度加快了20%(从125秒减少到100秒)。这些改进是由于分子间的相互作用破坏了石蜡的晶体秩序,促进了更有效的声子传输和能量分布。通过将工业废物转化为高性能的PCM,这项工作为先进的热存储提供了一种成本效益高、可扩展的循环途径,直接有利于太阳能集成、建筑效率和工业废热回收。
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引用次数: 0
High-Temperature Supercapacitors Enabled by Fluorine-Free Ionic Liquid and Synergistic Alkali-Doped Graphene Oxides 无氟离子液体和协同碱掺杂石墨烯氧化物的高温超级电容器
Pub Date : 2025-12-07 DOI: 10.1002/est2.70311
Gaurav Tatrari, Tanmoy Rath, Klaudia Maślana, Rajesh Bhatt, Xuecheng Chen, Ewa Mijowska, Rong An, Solomon Tesfalidet, Faiz Ullah Shah

This study explores the synthesis and electrochemical performance of graphene oxide co-doped with sodium and potassium (Na–K–GO) as electrode materials for supercapacitors (SCs) designed to operate at 60°C over an extended voltage window. The Na–K–GO is employed as the electrode material, while a fluorine-free ionic liquid (IL), [P4444][MEEA]—comprising a tetrabutylphosphonium cation and a 2-2-(2-methoxyethoxy)ethoxy anion—served as the electrolyte, enabling stable operation over a wide voltage window at elevated temperatures. Using this combination, three coin-cell SCs are fabricated: two symmetric devices (SC-1 and SC-2) and one asymmetric device (SC-3). All the three exhibited remarkable charge storage abilities, a retaining performance over 10 000 charge–discharge cycles at 60°C. Among the three devices, SC-3 exhibited the best overall electrochemical performance, delivering a high specific capacitance of 47.01 F g−1 and an energy density of 27.77 Wh kg−1 at 0.5 A g−1. Even at a higher current density of 1 A g−1, SC-3 maintained a maximum power density of 1000 W kg−1 while sustaining an energy density of 14.21 Wh kg−1, reflecting its strong rate capability. Moreover, the long-term cycling tests at 2 A g−1 demonstrated an outstanding durability of SC-3, which retained 99% coulombic efficiency after 10 000 cycles, significantly outperforming the SC-2 (90%) and SC-1 (79%).

本研究探讨了氧化石墨烯与钠和钾共掺杂(Na-K-GO)作为超级电容器(SCs)电极材料的合成和电化学性能,超级电容器(SCs)设计在60°C下工作,扩展电压窗口。采用Na-K-GO作为电极材料,而无氟离子液体(IL) [P4444][MEEA] -由四丁基磷酸离子和2-2-(2-甲氧基乙氧基)乙氧基阴离子组成-作为电解质,使其在高温下在宽电压窗内稳定运行。使用这种组合,制造了三个硬币电池:两个对称器件(SC-1和SC-2)和一个非对称器件(SC-3)。这三种材料均表现出卓越的电荷存储能力,在60°C条件下可保持超过10,000次充放电循环。其中,SC-3整体电化学性能最好,在0.5 a g−1时,其比电容高达47.01 F g−1,能量密度为27.77 Wh kg−1。即使在更高的电流密度为1 a g−1时,SC-3也保持了1000 W kg−1的最大功率密度,同时保持了14.21 Wh kg−1的能量密度,反映了其强大的速率能力。此外,在2 A g−1下的长期循环测试表明,SC-3具有出色的耐久性,在10,000次循环后仍保持99%的库仑效率,显著优于SC-2(90%)和SC-1(79%)。
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引用次数: 0
Role of Heteroatom-Doped Donors and Internal Acceptors in Enhancing Photovoltaic Properties of 2,2′:5′,2″-Terthiophene π-Bridged Photosensitizers 杂原子掺杂给体和内受体在提高2,2 ':5 ',2″-特噻吩π桥接光敏剂光电性能中的作用
Pub Date : 2025-12-04 DOI: 10.1002/est2.70313
Pooja Kundu, Vipin Kumar, Someshwar Pola, Prabhakar Chetti

This study investigated metal-free organic dyes having D-π-A and D-A′-π-A frameworks for organic solar cells (OSCs). The influence of modifying the donor and internal acceptor in reference molecules (N, O, and S) on the structural, electronic, photovoltaic, and optical characteristics was analyzed by employing density functional theory (DFT). The UV–visible spectrum of the designed dyes was also simulated by employing time-dependent DFT (TD-DFT). The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and their energy gap (Egap) are advantageous to understand the electron injection, electron transfer, and regeneration of the dye. The evaluated results suggest that short-circuit current density (JSC), energy for dye regeneration (ΔGreg), electron injection driving force (ΔGinj), light harvesting efficiency (LHE), open circuit voltage (VOC), density of state (DOS), and power conversion efficiency (η) are affected by the insertion of donors and internal acceptors. The dye N with Carbazole donor has an efficacy of 4.15% at JSC of 15 mA cm−2. The outcomes indicate that heteroatom-doped donors and inserting internal acceptors have an impact on absorption energies and improve the photovoltaic characteristics in the D-π-A arrangement, suggesting that these dyes are better sensitizers for the assembly of OSCs.

本文研究了有机太阳能电池用具有D-π-A和D- a′-π-A骨架的无金属有机染料。利用密度泛函理论(DFT)分析了修饰参比分子(N、O和S)中的给体和内部受体对结构、电子、光电和光学特性的影响。利用时间相关DFT (TD-DFT)模拟了所设计染料的紫外可见光谱。最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)及其能隙(Egap)有利于了解染料的电子注入、电子转移和再生过程。评价结果表明,短路电流密度(JSC)、染料再生能量(ΔGreg)、电子注入驱动力(ΔGinj)、光收集效率(LHE)、开路电压(VOC)、态密度(DOS)和功率转换效率(η)受供体和内部受体插入的影响。以咔唑为供体的N染料在JSC为15 mA cm−2时的效率为4.15%。结果表明,掺杂杂原子的给体和插入内部受体对吸收能量有影响,并改善了D-π-A排列中的光伏特性,表明这些染料是osc组装的较好的增敏剂。
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引用次数: 0
Boron Doped Ti2CrV Alloy as Room Temperature Reversible Solid State Hydrogen Storage Media 硼掺杂Ti2CrV合金作为室温可逆固态储氢介质
Pub Date : 2025-12-03 DOI: 10.1002/est2.70307
Asheesh Kumar, Seemita Banerjee, Priyanka Ruz, V. Sudarsan

Effect of boron doping on the structure and hydrogenation-dehydrogenation characteristics of Ti2CrV alloy has been investigated in detail. The alloys were prepared by arc melting method and were characterized using techniques such as XRD, SEM and EDX. With boron incorporation, the plateau pressure of hydrogen absorption increases with a decrease in enthalpy value, confirming destabilization of the hydride. The alloy, Ti1.9CrVB0.1, shows a maximum total hydrogen absorption capacity of 3.8 wt%, under ambient conditions with enthalpy and entropy of hydrogenation reactions, −48 kJmol−1 and 112 Jmol−1 K−1, respectively. With further increase in B addition in the alloy, the hydrogen absorption capacity decreases to 3.5 wt% at room temperature. As prepared alloys exist in BCC structure which phase transforms into FCC structure up on hydrogenation. In situ hydrogen desorption temperature is found to decrease with an increase in B concentration. Around 30°C decrease in hydrogen desorption temperature was observed for Ti1.9CrVB0.1 alloy compared to parent Ti2CrV alloy, confirming the improved dehydrogenation properties upon B addition. Compared to the parent alloy, Ti2CrV, the hydrogen absorption rate of Ti1.9CrVB0.1 alloy improved significantly with an increase in the number of hydrogenation/dehydrogenation cycles due to the pulverization of the alloy. Studies confirmed that a small amount of B addition, (i.e., Ti1.9CrVB0.1 alloy) leads to better de-hydrogenation behavior, higher hydrogen absorption kinetics and improved cyclic stability compared to the parent Ti2CrV alloy.

研究了硼掺杂对Ti2CrV合金结构和加氢-脱氢特性的影响。采用电弧熔炼法制备合金,并用XRD、SEM和EDX等技术对合金进行了表征。随着硼的加入,氢吸收的平台压力随着焓值的降低而增加,证实了氢化物的不稳定。在加氢反应焓为- 48 kJmol−1和熵为112 Jmol−1 K−1的环境条件下,Ti1.9CrVB0.1合金的最大总吸氢量为3.8 wt%。随着合金中B含量的进一步增加,室温下合金的吸氢量降至3.5 wt%。制备的合金以BCC结构存在,加氢后相变为FCC结构。原位氢解吸温度随B浓度的增加而降低。与基体Ti2CrV合金相比,Ti1.9CrVB0.1合金的脱氢温度降低了约30℃,证实了添加B后脱氢性能得到改善。与母合金Ti2CrV相比,Ti1.9CrVB0.1合金的吸氢速率随着加氢/脱氢循环次数的增加而显著提高。研究证实,与母体Ti2CrV合金相比,少量添加B(即Ti1.9CrVB0.1合金)具有更好的脱氢行为、更高的吸氢动力学和更好的循环稳定性。
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引用次数: 0
Hexagonal BeX (X: S, Te) Monolayer as Potential Electrode Material for Alkali Metal-Ion Batteries: A DFT Perspective 六方BeX (X: S, Te)单层作为碱金属离子电池电位电极材料的DFT研究
Pub Date : 2025-12-02 DOI: 10.1002/est2.70304
Hetvi Jadav, Sadhana Matth, Himanshu Pandey

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode materials for alkali (Li and Na) MIBs. The structural and thermodynamic stability, adsorption of Li/Na atoms, density of states, diffusion, and migration of atoms, as well as capacity, are investigated. The structures of h-BeS and h-BeTe remain stable upon adsorption of the adatoms, with improved electronic conductivity of these monolayers. The climbing image-nudged elastic band calculations estimate a low diffusion barrier of 0.16 eV (0.01 eV) for Li (Na) in h-BeS and 0.20 eV (0.16 eV) for Li (Na) in h-BeTe. Additionally, a maximum storage capacity of 580 mAh g−1 for Li-ions and 1305 mAh g−1 for Na-ions in h-BeS as well as 174 mAh g−1 for both metal ions in h-BeTe, is estimated.

金属离子电池(MIBs)对于向更清洁、更可持续的能源未来过渡至关重要。采用密度泛函形式,研究了六方(h)单层BeS和BeTe作为碱(Li和Na) MIBs的电极材料。研究了结构和热力学稳定性、Li/Na原子的吸附、态密度、原子的扩散和迁移以及容量。吸附后,h-BeS和h-BeTe的结构保持稳定,并提高了这些单层的电子导电性。爬升图像推动弹性带计算估计Li (Na)在h-BeS中的扩散势垒为0.16 eV (0.01 eV), Li (Na)在h-BeTe中的扩散势垒为0.20 eV (0.16 eV)。此外,估计h-BeS中锂离子的最大存储容量为580 mAh g - 1,钠离子的最大存储容量为1305 mAh g - 1, h-BeTe中两种金属离子的最大存储容量为174 mAh g - 1。
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引用次数: 0
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Energy Storage
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