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High-Performance NiCu Hydroxide Self-Supported Electrode as a Bifunctional Catalyst for AOR and OER 高性能氢氧化镍自支撑电极作为AOR和OER双功能催化剂
Pub Date : 2025-03-11 DOI: 10.1002/bte2.70010
Yanchao Liu, Yin Cai, Zhongmei Yang, Yue Shen, Xiaoyang Wang, Xiaoou Song, Xiaojiang Mu, Jie Gao, Jianhua Zhou, Lei Miao

Ammonia has gained considerable attention as a promising energy carrier due to its high hydrogen content, carbon-free emissions, and ease of storage and transportation compared to hydrogen gas. The electrochemical ammonia oxidation reaction (AOR) is a pivotal process for harnessing ammonia as a sustainable energy source, enabling hydrogen production through ammonia decomposition or electricity generation via direct ammonia fuel cells. NiCu, a transition metal alloy, has shown great potential as an efficient and cost-effective catalyst for AOR. In this study, high-valence Ni and Cu hydroxyl hydroxides were synthesized on nickel foam to form NiCuOOH in the structure of folded nanosheets, serving as an anodic electrocatalyst for AOR. Comprehensive characterization identified high-valence metals as the primary active components. By optimizing the Ni/Cu ratio, the catalyst achieved remarkable performance and stability, reaching a maximum current density of 169 mA cm2 at 1.62 V versus RHE, with 0.16 at% Cu delivering high ammonia oxidation activity, and being stable for 48 h at 100 mA cm−2. Additionally, the catalyst exhibited excellent catalytic activity for the oxygen evolution reaction (OER), attaining a maximum current density of 152 mA cm−2 at 1.72 V versus RHE. This study presents a cost-effective, high-performance, and easily synthesized bifunctional self-supporting catalyst, offering significant potential for both AOR and OER applications.

与氢气相比,氨作为一种有前途的能源载体,由于其氢含量高,无碳排放,易于储存和运输,因此受到了相当大的关注。电化学氨氧化反应(AOR)是利用氨作为可持续能源的关键过程,可以通过氨分解产生氢气或通过直接氨燃料电池发电。NiCu作为一种过渡金属合金,作为一种高效、经济的AOR催化剂显示出巨大的潜力。本研究在泡沫镍上合成了高价价的Ni和Cu羟基氢氧化物,形成折叠纳米片结构的NiCuOOH,作为AOR的阳极电催化剂。综合表征鉴定出高价金属为主要活性成分。通过优化Ni/Cu比,催化剂获得了显著的性能和稳定性,在1.62 V条件下达到169 mA cm−2的最大电流密度,在0.16 % Cu条件下具有较高的氨氧化活性,在100 mA cm−2条件下稳定48 h。此外,该催化剂对析氧反应(OER)表现出优异的催化活性,在1.72 V下,与RHE相比,最大电流密度达到152 mA cm−2。本研究提出了一种低成本、高性能、易于合成的双功能自支撑催化剂,在AOR和OER应用中都有很大的潜力。
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引用次数: 0
Transfer Learning-Based Data-Fusion Model Framework for State of Health Estimation of Power Battery Packs 基于迁移学习的动力电池组健康状态评估数据融合模型框架
Pub Date : 2025-03-11 DOI: 10.1002/bte2.70011
Zhiqiang Lyu, Xinyuan Wei, Longxing Wu, Chunhui Liu

Accurate State of Health (SOH) estimation is critical for battery management systems (BMS) in electric vehicles (EVs). However, the absence of a universal aging model for power batteries presents significant challenges. This study leverages the open-source battery cell data set from the University of Maryland and focuses on private battery packs to address the aging model SOH estimation. Two aging features indicative of capacity degradation are extracted from constant current charging data using incremental capacity analysis (ICA). To handle nonlinearity and feature coupling, a flexible data-driven aging model is proposed, employing dual Gaussian process regressions (GPRs) and transfer learning to enhance model efficiency and accuracy. Adaptive filtering via the Particle filter (PF) further refines the model by integrating aging features and output capacity, resulting in a closed-loop data fusion approach for precise SOH estimation. Battery pack aging experiments validate the proposed method, demonstrating that transfer learning effectively improves estimation accuracy. The proposed method achieves closed-loop SOH estimation with a mean root mean square error (RMSE) of 0.87, underscoring its reliability and precision.

准确的健康状态(SOH)估计对电动汽车电池管理系统(BMS)至关重要。然而,缺乏一个通用的动力电池老化模型提出了重大挑战。本研究利用马里兰大学的开源电池数据集,重点关注私人电池组,以解决老化模型SOH估计问题。利用增量容量分析方法,从恒流充电数据中提取了容量退化的两个老化特征。为了处理非线性和特征耦合,提出了一种灵活的数据驱动老化模型,采用双高斯过程回归和迁移学习来提高模型的效率和准确性。通过粒子滤波(PF)进行自适应滤波,通过整合老化特征和输出容量进一步改进模型,从而形成闭环数据融合方法,用于精确估计SOH。电池组老化实验验证了该方法的有效性,表明迁移学习有效地提高了估计精度。该方法实现了闭环SOH估计,均方根误差(RMSE)为0.87,具有较高的可靠性和精度。
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引用次数: 0
Influence of Overdischarge Depth on the Aging and Thermal Safety of LiNi0.5Co0.2Mn0.3O2/Graphite Cells 过放电深度对LiNi0.5Co0.2Mn0.3O2/石墨电池老化及热安全性的影响
Pub Date : 2025-03-04 DOI: 10.1002/bte2.70008
Xiaoyu Yang, Zhipeng Wang, Song Xie

Overdischarge is one of the potential factors that affect the performance and safety of lithium-ion batteries (LIBs) during application. In this study, the aging behavior and thermal safety of LIBs at different overdischarge cut-off voltages are investigated. The results show that overdischarge significantly affects the discharge ability of the battery, with a capacity decay rate of 38.2% at an overdischarge cut-off voltage is 0.5 V. Electrochemical test results indicate that overdischarge accelerates the loss of the active materials and the increase of impedance. Quantitative analysis shows that the conductive loss and lithium inventory loss are the main causes of battery aging. The disassembly images and further physicochemical characterization indicate that with the decrease of overdischarge voltage, the dissolution of copper current collector and the increase of electrode surface attachments intensify. The differential scanning calorimetry test indicates that the thermal stability of the anode is reduced. These aging behaviors lead to the loss of active materials, the damage of the electrode structure, and the increase of gas production inside the overdischarge batteries, which results in the advance of the thermal runaway time, the decrease of the thermal runaway onset temperature and the thermal runaway peak temperature.

过放电是影响锂离子电池使用过程中性能和安全性的潜在因素之一。本文研究了锂离子电池在不同过放电截止电压下的老化行为和热安全性。结果表明:过放电显著影响电池的放电能力,在过放电截止电压为0.5 V时,电池容量衰减率为38.2%;电化学测试结果表明,过放电加速了活性材料的损耗和阻抗的增大。定量分析表明,导电损耗和锂库存损耗是导致电池老化的主要原因。分解图像和进一步的物理化学表征表明,随着过放电电压的降低,铜集电极的溶解加剧,电极表面附着物增加。差示扫描量热测试表明,阳极的热稳定性降低。这些老化行为导致活性物质损失、电极结构破坏、过放电电池内部产气量增加,导致热失控时间提前、热失控起始温度和热失控峰值温度降低。
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引用次数: 0
Sulfur-Enriched Pitch-Based Carbon Nanofibers With Lotus Root-Like Axial Pores for Boosting Sodium Storage Performance 具有莲藕状轴向孔的富硫沥青基碳纳米纤维提高钠储存性能
Pub Date : 2025-02-26 DOI: 10.1002/bte2.70006
Chang Ma, Yue Wang, Binji Zhu, Shuwen Ma, Bangguo Zhou, Xiaodong Shao, Na Han, Jingli Shi, Xiangwu Zhang, Yan Song

Pitch is a promising precursor for preparing carbon materials for anode of sodium-ion batteries. Heteroatom doping is an effective way to increase the sodium storage capacity while constructing reasonable pores and nanosizing the carbon skeleton help to achieve a high-rate performance of anodes. In this work, sulfur-doped carbon nanofibers with lotus root-like axial pores were prepared using coal liquefaction pitch as the main precursor by electrospinning, pre-oxidation, sulfurization, and carbonization. A considerable content of 7.41 wt.% of sulfur was doped into the carbon skeleton after low-temperature gas-phase sulfurization and subsequent carbonization. The as-prepared sulfur-doped porous carbon nanofiber films, used as self-supporting electrodes of sodium-ion batteries, display high specific capacity (528.5 mAh g−1 at 25 mA g−1), high-rate performance (209.3 mAh g−1 at 500 mA g−1) and exceptional cycling stability (96.97% of retention at 500 mA g−1 over 1000 cycles). With desirable flexibility and excellent sodium storage performance, the achieved sulfur-doped porous carbon nanofibers hold great promise for potential applications as self-supporting anodes of sodium-ion batteries.

沥青是一种很有前途的制备钠离子电池负极碳材料的前驱体。杂原子掺杂是提高钠离子存储容量的有效途径,而合理的孔隙结构和碳骨架的纳米化则有助于实现阳极的高速率性能。本文以煤液化沥青为主要前驱体,通过静电纺丝、预氧化、硫化、炭化等工艺,制备了具有藕状轴向孔的掺硫碳纳米纤维。相当可观的含量为7.41 wt。经低温气相硫化和炭化后,在碳骨架中掺入%的硫。所制备的硫掺杂多孔碳纳米纤维薄膜作为钠离子电池的自支撑电极,具有高比容量(25 mA g−1时528.5 mAh g−1)、高倍率性能(500 mA g−1时209.3 mAh g−1)和优异的循环稳定性(500 mA g−1下超过1000次循环时96.97%的保留率)。所制备的硫掺杂多孔碳纳米纤维具有良好的柔韧性和优异的储钠性能,有望作为钠离子电池的自支撑阳极。
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引用次数: 0
CrysToGraph: A Comprehensive Predictive Model for Crystal Material Properties and the Benchmark 晶体图:晶体材料性能的综合预测模型和基准
Pub Date : 2025-02-26 DOI: 10.1002/bte2.70004
Hongyi Wang, Ji Sun, Jinzhe Liang, Li Zhai, Zitian Tang, Zijian Li, Wei Zhai, Xusheng Wang, Weihao Gao, Sheng Gong

The bonding across the lattice and ordered structures endow crystals with unique symmetry and determine their macroscopic properties. Crystals with unique properties such as low-dimensional materials, metal-organic frameworks, and defected crystals, in particular, exhibit different structures from bulk crystals and possess exotic physical properties, making them intriguing subjects for investigation. To accurately predict the physical and chemical properties of crystals, it is crucial to consider long-range orders. While GNNs excel at capturing the local environment of atoms in crystals, they often face challenges in effectively capturing longe range interactions due to their limited depth. In this paper, we propose CrysToGraph (Crystals with Transformers on Graph), a transformer-based geometric graph network designed for unconventional crystalline systems, and UnconvBench, a benchmark to evaluate models' predictive performance on multiple categories of crystal materials. CrysToGraph effectively captures short-range interactions with transformer-based graph convolution blocks as well as long-range interactions with graph-wise transformer blocks. CrysToGraph proves its effectiveness in modelling all types of crystal materials in multiple tasks, and moreover, it outperforms most existing methods, achieving new state-of-the-art results on two benchmarks. This work has the potential to accelerate the development of novel crystal materials in various fields, including the anodes, cathodes, and solid-state electrolytes.

晶格间的键合和有序结构赋予了晶体独特的对称性,并决定了它们的宏观性质。具有独特性质的晶体,如低维材料、金属有机框架和缺陷晶体,表现出与体晶体不同的结构和具有奇异的物理性质,使它们成为有趣的研究对象。为了准确地预测晶体的物理和化学性质,考虑长程序是至关重要的。虽然gnn在捕获晶体中原子的局部环境方面表现出色,但由于其深度有限,它们在有效捕获远程相互作用方面经常面临挑战。在本文中,我们提出了CrysToGraph (Crystals with Transformers on Graph),这是一种基于变压器的几何图形网络,专为非常规晶体系统设计,以及UnconvBench,这是一个评估模型对多种晶体材料预测性能的基准。CrysToGraph有效地捕获了与基于变压器的图形卷积块的短程交互,以及与基于图形的变压器块的远程交互。CrysToGraph证明了其在多种任务中建模所有类型晶体材料的有效性,而且,它优于大多数现有方法,在两个基准上取得了新的最先进的结果。这项工作有可能在各个领域加速新型晶体材料的发展,包括阳极、阴极和固态电解质。
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引用次数: 0
Enhancing Temperature-Optimized Ionic Liquid Electrolytes for High-Voltage, High-Energy Supercapacitors Utilizing Date Stone-Derived Carbon in Coin Cell Configuration 在硬币电池结构中利用枣石衍生碳增强用于高压高能超级电容器的温度优化离子液体电解质
Pub Date : 2025-02-26 DOI: 10.1002/bte2.70005
Abubakar Dahiru Shuaibu, Abdulmajid A. Mirghni, Syed Shaheen Shah, Yuda Prima Hardianto, Atif Saeed Alzahrani, Md. Abdul Aziz

This study investigates the advancement of coin cell supercapacitors (SCs) for sustainable, high-performance energy storage by employing biomass-derived date stone activated carbon with various ionic liquid (IL) electrolytes at different temperatures. The research reveals that SCs demonstrate both pseudocapacitive and electrochemical double-layer characteristics. Among the tested ILs, 1-Butyl-3-methylimidazolium trifluoromethanesulfonate (BMIMOTf) emerges as the most effective, achieving an impressive energy density of 129.9 Wh kg−1, a power density of 403.8 W kg−1, and a specific capacitance of 103.9 F g−1 at 0.5 A g1. After 5000 cycles, the supercapacitor utilizing BMIMOTf maintains 97.3% of its initial capacitance and exhibits a Coulombic efficiency approaching 100%. Additionally, temperature-dependent analyses from room temperature to 50°C reveal that higher temperatures boost the electrochemical performance of the SC, attributed to improved ionic conductivity. This research offers a more comprehensive understanding of how materials and electrolytes interact, emphasizing the capacity of BMIMOTf to foster innovations in eco-friendly energy storage solutions.

本研究通过在不同温度下使用含有不同离子液体(IL)电解质的生物质来源的枣石活性炭,研究了硬币电池超级电容器(SCs)的可持续、高性能储能技术的进展。研究表明,sc具有赝电容和电化学双层特性。在测试的ILs中,1-丁基-3-甲基咪唑三氟甲磺酸盐(BMIMOTf)是最有效的,实现了129.9 Wh kg - 1的能量密度,403.8 W kg - 1的功率密度和103.9 F g - 1的比电容,在0.5 a g - 1。经过5000次循环后,利用BMIMOTf的超级电容器保持了97.3%的初始电容,并显示出接近100%的库仑效率。此外,从室温到50°C的温度相关分析表明,由于离子电导率的提高,更高的温度可以提高SC的电化学性能。这项研究提供了对材料和电解质如何相互作用的更全面的理解,强调了BMIMOTf促进环保储能解决方案创新的能力。
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引用次数: 0
Electrochemical Stability and Ionic Conductivity of AlF3 Containing Lithium Borate Glasses: Fluorine Effect, Strength or Weakness? 含硼酸锂AlF3玻璃的电化学稳定性和离子电导率:氟效应,优势还是劣势?
Pub Date : 2025-02-26 DOI: 10.1002/bte2.70007
Xinhao Yang, Francisco Muñoz, Pamela Vargas, Teresa Palomar, Nataly C. Rosero-Navarro

Fluorides are commonly regarded as interfacial additives that enhance the electrochemical stability of solid-state battery electrolytes. In this study, we synthesized lithium borate glassy solid electrolytes and investigated the effect of adding aluminum fluoride (AlF3) on its stability against lithium metal electrodes. Samples maintained their amorphous nature, with up to 9.20 wt.% of fluorine in the glass. Lithium borate glasses, with and without AlF3, demonstrated an excellent electrochemical performance, sustaining a stable lithium voltage profile at current densities from 0.01 to 1 mA cm⁻² at 160°C. Notably, the lithium borate glass with the highest lithium ion content achieved the highest relative ionic conductivity and cycled stably for up to 500 h at current densities of 1 mA cm⁻² at 160°C in symmetric LiǀglassǀLi cells. However, the addition of AlF3 to lithium borate glass significantly compromises its electrochemical stability. In long-term symmetrical cell tests, the AlF3-containing lithium borate glass exhibited short-circuiting under 0.3 mA cm⁻², revealing unexpectedly poor stability. These findings offer valuable insights for evaluating the impact of fluorine incorporation on the performance of solid-state battery electrolytes.

氟化物通常被认为是增强固态电池电解质电化学稳定性的界面添加剂。在本研究中,我们合成了硼酸锂玻璃状固体电解质,并研究了氟化铝(AlF3)的加入对其对锂金属电极稳定性的影响。样品保持其无定形性质,重达9.20 wt。玻璃中氟的百分比。硼酸锂玻璃,有或没有AlF3,表现出优异的电化学性能,在电流密度为0.01至1 mA cm(⁻²)时,在160°C下保持稳定的锂电压谱。值得注意的是,具有最高锂离子含量的硼酸锂玻璃具有最高的相对离子电导率,并且在对称LiǀglassǀLi电池中,在160°C下电流密度为1 mA cm⁻²时稳定循环长达500小时。然而,在硼酸锂玻璃中加入AlF3会显著影响其电化学稳定性。在长期的对称电池测试中,含有alf3的硼酸锂玻璃在0.3 mA cm(⁻²)下发生了短路,显示出意想不到的低稳定性。这些发现为评估氟掺入对固态电池电解质性能的影响提供了有价值的见解。
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引用次数: 0
Optimization of Lithium-Ion Battery Circular Economy in Electric Vehicles in Sustainable Supply Chain 可持续供应链中电动汽车锂离子电池循环经济的优化
Pub Date : 2025-02-25 DOI: 10.1002/bte2.20240057
Mohsen Alizadeh Afroozi, Mohammad Gramifar, Babak Hazratifar, Mohammad Mahdi Keshvari, Seyed Behnam Razavian

Lithium batteries constitute a pivotal component in electric vehicles (EVs) owing to their rechargeability and high-power output capabilities. Despite their advantageous features, these batteries encounter longevity challenges, posing disposal complications and an insufficient sustainable supply chain ecosystem to address the growing demand for lithium batteries. One potential solution to address this issue is the implementation of a circular economy model. This study aims to identify and assess the key barriers to optimizing a sustainable supply chain in the lithium-ion battery circular economy using an integrated Gray Multi-Criteria Decision Making approach within the automotive sector. The novelty of this research lies in its application of Gray Possibility Comparison and Gray Possibility of degree to address these uncertainties. By integrating Gray DEMATEL (Decision Making Trial and Evaluation Laboratory) and Gray ANP (Analytic Network Process) methods, this study offers a more flexible and adaptive framework for identifying and analyzing the interrelationships among barriers. The research process involves validating the identified barriers through the Gray Delphi method, followed by the application of Gray DEMATEL to establish the cause-effect relationships among the barriers. Finally, Gray ANP is used to assign weights and prioritize the barriers into primary and secondary categories. The results indicate that the barrier “Lack of supportive policies and standards” holds the highest importance and influence, with a weight of 0.101225.

锂电池因其可充电性和高功率输出能力而成为电动汽车的关键部件。尽管这些电池具有优势,但它们面临着寿命方面的挑战,包括处理问题,以及缺乏可持续的供应链生态系统来满足日益增长的锂电池需求。解决这一问题的一个潜在解决方案是实施循环经济模式。本研究旨在利用汽车行业的综合灰色多标准决策方法,识别和评估优化锂离子电池循环经济中可持续供应链的主要障碍。本研究的新颖之处在于运用灰色可能性比较和灰色程度可能性来处理这些不确定性。通过整合灰色DEMATEL(决策试验与评估实验室)和灰色ANP(分析网络过程)方法,本研究为识别和分析障碍之间的相互关系提供了一个更灵活和适应性的框架。研究过程包括通过灰色德尔菲法对识别出的障碍进行验证,然后应用灰色DEMATEL建立障碍之间的因果关系。最后,使用灰色ANP对障碍进行权重分配,并将障碍划分为一级和二级类别。结果表明,“政策标准缺失”的重要性和影响最大,权重为0.101225。
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引用次数: 0
Lithium Borate/Boric Acid Optimized Multifunctional Binder Facilitates Silicon Anodes With Enhanced Initial Coulombic Efficiency, Structural Strength, and Cycling Stability 硼酸锂/硼酸优化多功能粘合剂促进硅阳极具有增强的初始库仑效率,结构强度和循环稳定性
Pub Date : 2025-02-20 DOI: 10.1002/bte2.70003
Xiang Wang, Tingting Li, Naiwen Liang, Xiaofan Liu, Fan Zhang, Yangfan Li, Yating Yang, Yujie Yang, Wenqing Ma, Zhongchang Wang, Jiang Yin, Yahui Yang, Lishan Yang

Silicon-based anodes are among the most appealing possibilities for high-capacity anode materials, considering that they possess a high theoretical capacity. However, the significant volumetric changes during cycling lead to rapid capacity degradation, hindering their commercial application in high-energy density lithium-ion batteries (LIBs). This research introduces a novel organic-inorganic cross-linked binder system: sodium alginate-lithium borate-boric acid (Alg-LBO-BA). This three-dimensional network structure effectively buffers the volumetric changes of Si particles, maintaining overall electrode stability. LBO serves as prelithiation agent, compensating for irreversible lithium consumption during SEI formation, and the Si−O−B structure offers a plethora of Lewis acid sites, enhancing lithium-ion transport and interfacial stability. At a current activation of 0.2 A g−1, the optimized silicon anode shows an initial coulombic efficiency (ICE) of 91%. After 200 cycles at 1 A g−1, it retains a reversible capacity of 1631.8 mAh g−1 and achieves 1768.0 mAh g−1 at a high current density of 5 A g−1. This study presents a novel approach to designing organic-inorganic binders for silicon anodes, significantly advancing the development of high-performance silicon anodes.

硅基阳极是高容量阳极材料中最有吸引力的可能性之一,因为它们具有很高的理论容量。然而,循环过程中显著的体积变化导致容量快速退化,阻碍了它们在高能量密度锂离子电池(lib)中的商业应用。介绍了一种新型的有机-无机交联粘结剂体系:海藻酸钠-硼酸锂(Alg-LBO-BA)。这种三维网络结构有效地缓冲了Si颗粒的体积变化,保持了电极的整体稳定性。LBO作为预锂化剂,补偿了SEI形成过程中不可逆的锂消耗,并且Si - O - B结构提供了大量的Lewis酸位点,增强了锂离子的传输和界面稳定性。在0.2 a g−1的激活电流下,优化后的硅阳极的初始库仑效率(ICE)为91%。在1 A g−1电流下,经过200次循环后,它保持了1631.8 mAh g−1的可逆容量,在5 A g−1的高电流密度下达到了1768.0 mAh g−1。本研究提出了一种设计硅阳极有机-无机结合剂的新方法,对高性能硅阳极的发展具有重要的推动作用。
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引用次数: 0
Analysis of Ruddlesden-Popper and Dion-Jacobson 2D Lead Halide Perovskites Through Integrated Experimental and Computational Analysis 通过实验和计算综合分析 Ruddlesden-Popper 和 Dion-Jacobson 二维卤化铅包晶石
Pub Date : 2025-02-17 DOI: 10.1002/bte2.20240040
Basir Akbar, Kil To Chong, Hilal Tayara

Two-dimensional (2D) lead halide perovskites (LHPs) have captured a range of interest for the advancement of state-of-the-art optoelectronic devices, highly efficient solar cells, next-generation energy harvesting technologies owing to their hydrophobic nature, layered configuration, and remarkable chemical/environmental stabilities. These 2D LHPs have been categorized into the Dion-Jacobson (DJ) and Ruddlesden-Popper (RP) systems based on their layered configuration respectively. To efficiently classify the RP and DJ phases synthetically and reduce reliance on trial/error method, machine learning (ML) techniques needs to develop. Herein, this work effectively identifies RP and DJ phases of 2D LHPs by implementing various ML models. ML models were trained on 264 experimental data set using 10-fold stratified cross-validation, hyperparameter optimization with Optuna, and Shapley Additive Explanations (SHAP) were employed. The stacking classifier efficiently classified RP and DJ phases, demonstrating a minimal variation between the sensitivity and specificity and achieved a high Balance Accuracy (BA) of (0.83) on independent test data set. Our best model tested on 17 hybrid 2D LHPs and three experimental synthesized 2D LHPs aligns well experimental outcomes, a significant advance in cutting edge ML models. Thus, this proposed study has unlocked a new route toward the rational classification of RP and DJ phases of 2D LHPs.

二维(2D)卤化铅钙钛矿(LHPs)由于其疏水性、分层结构和卓越的化学/环境稳定性,在最先进的光电器件、高效太阳能电池、下一代能量收集技术的发展中引起了广泛的兴趣。这些二维lhp根据其分层结构分别被分类为Dion-Jacobson (DJ)和Ruddlesden-Popper (RP)系统。为了有效地对RP和DJ阶段进行综合分类,减少对试验/错误方法的依赖,需要开发机器学习(ML)技术。本文通过实现各种ML模型,有效地识别了二维lhp的RP和DJ阶段。在264个实验数据集上使用10倍分层交叉验证、Optuna超参数优化和Shapley加性解释(SHAP)对ML模型进行训练。该方法对RP相和DJ相进行了有效的分类,灵敏度和特异性之间的差异很小,在独立测试数据集上达到了0.83的平衡精度(BA)。我们在17个混合二维lhp和3个实验合成二维lhp上测试的最佳模型与实验结果很好地吻合,这是前沿ML模型的重大进步。因此,本研究为二维lhp的RP期和DJ期的合理分类开辟了一条新的途径。
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引用次数: 0
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Battery Energy
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