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1.
Han Wu Nini Zhang Yafei Zhang Juan Ren Jinrong Huo 《International journal of quantum chemistry》2024,124(1):e27318
First-principles calculations based on density functional theory were used to study the adsorption behaviors of Na on metallic mono-layered C4N as electrode materials for Na-ion batteries. The adsorption energy of Na atom was calculated to be 2.05 eV, which is much higher than Na bulk cohesive energy and sufficiently ensure stability and safety. It is worth noting that the Dirac-type band structure of mono-layered C4N has a ultrahigh capacity of 1945.89 mAh/g for Na-ion batteries anode in theory. Remarkably, 2D C4N has a low diffusion barrier 0.071 and 0.075 eV for path I and path II, respectively. The average open circuit voltage is 1.383 eV when nine Na ions adsorbed on one side of mono-layered C4N. All the excellent properties show that the mono-layered C4N will be a potential development of anode materials for Na-ion batteries. 相似文献
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Shaolong Wang Jing Lv Xuehan Wang Haixia Cui Prof. Weiwei Huang Prof. Yanzhi Wang 《ChemElectroChem》2022,9(2):e202101005
Organic electrode materials (OEMs) have attracted intensive attention owing to their high energy density, diverse structures and environmental friendliness. Unfortunately, the easy dissolution of OEMs in the organic liquid electrolytes (OLEs) severely damages the cycle stability of batteries. There is a hidden danger of catching fire due to a lot of heat generated from overcharge of the batteries. Moreover, OLEs are liable to leak and unstable at high voltage. Using solid-state electrolytes (SSEs) could effectively alleviate the above-mentioned problems at some extent. However, SSEs still show some weaknesses, including the large impedance of electrolyte-electrode interface (EEI) and low ion conductivity. In this review, the latest progress in the research of SSEs used in organic secondary batteries (OSBs) are summarized, with particularly focus on the ionic conductivity of SSEs, the combination of organic electrodes/solid-state electrolytes, the optimization of EEI and the batteries cycle stability. Future directions for the development of OSBs are given from viewpoints of solid batteries. 相似文献
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Xiang Chen Xin Shen Prof. Bo Li Hong‐Jie Peng Dr. Xin‐Bing Cheng Bo‐Quan Li Xue‐Qiang Zhang Prof. Jia‐Qi Huang Prof. Qiang Zhang 《Angewandte Chemie (International ed. in English)》2018,57(3):734-737
Lithium and sodium metal batteries are considered as promising next‐generation energy storage devices due to their ultrahigh energy densities. The high reactivity of alkali metal toward organic solvents and salts results in side reactions, which further lead to undesirable electrolyte depletion, cell failure, and evolution of flammable gas. Herein, first‐principles calculations and in situ optical microscopy are used to study the mechanism of organic electrolyte decomposition and gas evolution on a sodium metal anode. Once complexed with sodium ions, solvent molecules show a reduced LUMO, which facilitates the electrolyte decomposition and gas evolution. Such a general mechanism is also applicable to lithium and other metal anodes. We uncover the critical role of ion–solvent complexation for the stability of alkali metal anodes, reveal the mechanism of electrolyte gassing, and provide a mechanistic guidance to electrolyte and lithium/sodium anode design for safe rechargeable batteries. 相似文献
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Dr. Longtao Ma Dr. Shengmei Chen Xinliang Li Ao Chen Dr. Binbin Dong Dr. Chunyi Zhi 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(52):24044-24052
Zn batteries are usually considered as safe aqueous systems that are promising for flexible batteries. On the other hand, any liquids, including water, being encapsulated in a deformable battery may result in problems. Developing completely liquid-free all-solid-state Zn batteries needs high-quality solid-state electrolytes (SSEs). Herein, we demonstrate in situ polymerized amorphous solid poly(1,3-dioxolane) electrolytes, which show high Zn ion conductivity of 19.6 mS cm−1 at room temperature, low interfacial impedance, highly reversible Zn plating/stripping over 1800 h cycles, uniform and dendrite-free Zn deposition, and non-dry properties. The in-plane interdigital-structure device with the electrolyte completely exposed to the open atmosphere can be operated stably for over 30 days almost without weight loss or electrochemical performance decay. Furthermore, the sandwich-structure device can normally operate over 40 min under exposure to fire. Meanwhile, the interfacial impedance and the capacity using in situ-formed solid polymer electrolytes (SPEs) remain almost unchanged after various bending tests, a key criterion for flexible/wearable devices. Our study demonstrates an approach for SSEs that fulfill the requirement of no liquid and mechanical robustness for practical solid-state Zn batteries. 相似文献
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Selim Halacoglu Sabina Chertmanova Dr. Yan Chen Dr. Yang Li Manthila Rajapakse Prof. Gamini Sumanasekera Prof. Badri Narayanan Prof. Hui Wang 《ChemSusChem》2021,14(23):5161-5166
Chalcogenide superionic sodium (Na) conductors have great potential as solid electrolytes (SEs) in all-solid-state Na batteries with advantages of high energy density, safety, and cost effectiveness. The crystal structures and ionically conductive properties of solid Na-ion conductors are strongly influenced by synthetic approaches and processing parameters. Thus, understanding the synthesis process is essential to control the structures and phases and to obtain Na-ion conductors with desirable properties. Thanks to the high-flux and deep-penetrating time-of-flight neutron diffraction (ND), in-situ experiments were able to track real-time structural changes of two chalcogenide SEs (Na3SbS4 and Na3SbS3.5Se0.5) during the solid-state synthesis. For these two conductors, the ND results revealed a fast one-step reaction for the synthesis and the molten process when heating up, and the recrystallization as well as the cubic-to-tetragonal phase transition up on cooling. Moreover, Se-doping was found to influence the reaction temperatures, lattice parameter, and structure stability based on neutron experimental observations and theoretical simulation. This work presents a detailed structural study using in-situ ND technology for the solid synthesis process of chalcogenide Na-ion conductors, beneficial for the design and synthesis of new solid-state conductors. 相似文献
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锂硫电池具有理论能量密度高、成本低廉和环境友好等优点,是最有前途的下一代高比能二次电池系统之一。当前,基于有机电解液的液态锂硫电池存在多硫化锂穿梭效应、电解液易燃以及锂枝晶等问题,致使电池的库仑效率低、循环性能差,且存在严重的安全隐患。采用固态电解质(如凝胶聚合物、固态聚合物、陶瓷、复合电解质等)替代有机电解液是解决上述问题的有效途径。本文总结了近年来固态锂硫电池电解质的研究现状,评述了各类固态电解质的优缺点及改性策略,重点介绍了陶瓷固态电解质的研究进展。最后,对固态锂硫电池的未来发展趋势进行预测与展望。 相似文献
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Jingning Lai Yi Xing Nan Chen Li Li Feng Wu Renjie Chen 《Angewandte Chemie (International ed. in English)》2020,59(8):2974-2997
Lithium–air batteries are promising devices for electrochemical energy storage because of their ultrahigh energy density. However, it is still challenging to achieve practical Li–air batteries because of their severe capacity fading and poor rate capability. Electrolytes are the prime suspects for cell failure. In this Review, we focus on the opportunities and challenges of electrolytes for rechargeable Li–air batteries. A detailed summary of the reaction mechanisms, internal compositions, instability factors, selection criteria, and design ideas of the considered electrolytes is provided to obtain appropriate strategies to meet the battery requirements. In particular, ionic liquid (IL) electrolytes and solid‐state electrolytes show exciting opportunities to control both the high energy density and safety. 相似文献
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《Angewandte Chemie (International ed. in English)》2017,56(20):5541-5545
The development of all‐solid‐state rechargeable batteries is plagued by a large interfacial resistance between a solid cathode and a solid electrolyte that increases with each charge–discharge cycle. The introduction of a plastic–crystal electrolyte interphase between a solid electrolyte and solid cathode particles reduces the interfacial resistance, increases the cycle life, and allows a high rate performance. Comparison of solid‐state sodium cells with 1) solid electrolyte Na3Zr2(Si2PO4) particles versus 2) plastic–crystal electrolyte in the cathode composites shows that the former suffers from a huge irreversible capacity loss on cycling whereas the latter exhibits a dramatically improved electrochemical performance with retention of capacity for over 100 cycles and cycling at 5 C rate. The application of a plastic–crystal electrolyte interphase between a solid electrolyte and a solid cathode may be extended to other all‐solid‐state battery cells. 相似文献
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电解液及构筑电极电解液界面对于开发和应用高比容量储能系统至关重要。具体来说,电解液的机械(抗压性、粘度)、热(热导率和热容)、化学(溶解性、活度、反应性)、输运和电化学(界面及界面层)等性质,与其所组成的储能器件的性能直接相关。目前,大量的实验研究通过调控电解液的物理和/或化学组成来改善电解液性能,以满足新型电极材料的工作运行。与此同时,理论模拟方法近年来得到了迅速发展,使人们可以从原子尺度来理解电解液在控制离子输运和构筑功能化界面的作用。站在理论模拟研究的前沿上,人们可以利用其所揭示的机理性认识对新型电解液开展理性设计。本文首先总结了传统电解液的组成、溶剂化结构和输运性质以及电极电解液界面层的形成机理,进一步讨论了利用新型电解液设计稳定电极电解液界面层的方法,包括使用电解液添加剂、高浓电解液和固态电解质,并着重讨论了对这些新型电解液体系进行原子尺度模拟的最新进展,为了解和认识电解液提供更为基本的理解,并为未来电解液的设计提供系统的指导。最后,作者对新型电解液的理论筛选进行了展望。 相似文献
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Zhouyang Jiang Qingyue Han Prof. Suqing Wang Prof. Haihui Wang 《ChemElectroChem》2019,6(12):2970-2983
All-solid-state lithium batteries (ASSLBs) are regarded as next-generation advanced energy-storage devices, owing to their high energy density and safety. The interfacial resistance is a crucial factor affecting the practical application of ASSLBs. ASSLBs based on oxide-based ceramic electrolytes (OCEs) still exhibit poor electrochemical performance, owing to the large interfacial resistance. Area-specific resistance values at the interfaces ranging from thousands of ohms to several ohms per square centimeter have been achieved using multiple strategies. This Review summarizes multiple existing advanced strategies used to reduce the interfacial resistance between OCEs and electrodes through interfacial engineering. We also propose some perspectives for the future development of ASSLBs based on OCEs. 相似文献
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Angelina Gigante Léo Duchêne Dr. Romain Moury Dr. Marion Pupier Dr. Arndt Remhof Prof. Dr. Hans Hagemann 《ChemSusChem》2019,12(21):4832-4837
All-solid-state batteries (ASSBs) promise higher power and energy density than batteries based on liquid electrolytes. Recently, a stable 3 V ASSB based on the super ionic conductor (1 mS cm−1 near room temperature) Na4(B12H12)(B10H10) has demonstrated excellent cycling stability. This study concerns the development of a five-step, scalable, and solution-based synthesis of Na4(B12H12)(B10H10). The use of a wet chemistry approach allows solution processing with high throughput and addresses the main drawbacks for this technology, specifically, the limited electrode–electrolyte contact and high cost. Moreover, a cost-efficient synthesis of the expensive precursors Na2B10H10 and Na2B12H12 is also achieved through the same process. The mechanism of the reactions is investigated and two key parameters to tune the kinetics and selectivity are highlighted: the choice of counter cation (tetraethylammonium) and solvent. 相似文献
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Ying Huang Bo Chen Jian Duan Fei Yang Tengrui Wang Zhengfeng Wang Wenjuan Yang Chenchen Hu Wei Luo Yunhui Huang 《Angewandte Chemie (International ed. in English)》2020,59(9):3699-3704
Solid‐state Li metal batteries (SSLMBs) have attracted considerable interests due to their promising energy density as well as high safety. However, the realization of a well‐matched Li metal/solid‐state electrolyte (SSE) interface remains challenging. Herein, we report g‐C3N4 as a new interface enabler. We discover that introducing g‐C3N4 into Li metal can not only convert the Li metal/garnet‐type SSE interface from point contact to intimate contact but also greatly enhance the capability to suppress the dendritic Li formation because of the greatly enhanced viscosity, decreased surface tension of molten Li, and the in situ formation of Li3N at the interface. Thus, the resulting Li‐C3N4|SSE|Li‐C3N4 symmetric cell gives a significantly low interfacial resistance of 11 Ω cm2 and a high critical current density (CCD) of 1500 μA cm?2. In contrast, the same symmetric cell configuration with pristine Li metal electrodes has a much larger interfacial resistance (428 Ω cm2) and a much lower CCD (50 μA cm?2). 相似文献
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N. von Aspern G.‐V. Rschenthaler M. Winter I. Cekic‐Laskovic 《Angewandte Chemie (International ed. in English)》2019,58(45):15978-16000
Further enhancement in the energy densities of rechargeable lithium batteries calls for novel cell chemistry with advanced electrode materials that are compatible with suitable electrolytes without compromising the overall performance and safety, especially when considering high‐voltage applications. Significant advancements in cell chemistry based on traditional organic carbonate‐based electrolytes may be successfully achieved by introducing fluorine into the salt, solvent/cosolvent, or functional additive structure. The combination of the benefits from different constituents enables optimization of the electrolyte and battery chemistry toward specific, targeted applications. This Review aims to highlight key research activities and technical developments of fluorine‐based materials for aprotic non‐aqueous solvent‐based electrolytes and their components along with the related ongoing scientific challenges and limitations. Ionic liquid‐based electrolytes containing fluorine will not be considered in this Review. 相似文献
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Junli Chang Hongkuan Yuan Biao Wang Yuhong Huang Xiaorui Chen Hong Chen 《Chemphyschem》2019,20(3):489-498
Organometal halide perovskites have been outstanding from enormous amount of functional materials thanks to their highly cost-effective processability and prominent light harvesting capacity. Unfortunately, poor long-term stability seriously hinders their further development. The recent experimental observations suggest that Cesium is a promising candidate to enhance the stability of MAPbI3. To explore the inherent mechanism, a first-principles investigation based on density functional theory, including hybrid functional, has been performed to analyze the electronic and optical properties of perovskite series MA0.75Cs0.25PbI3−yBry. The results indicate that perovskite compound MA0.75Cs0.25PbI2Br is significantly superior to the other doped series in terms of optical absorption within the visible-light range. In the meanwhile, both Bader charge analysis and charge density distribution show that the compound of MA0.75Cs0.25PbI2Br is the most stable among all the doped perovskite series. Moreover, it is clearly manifested that the impact of cesium is mainly embodied in the enhancement of the stability rather than in the improvement of optical absorption. Our study sheds a new light on screening new-type light harvesting materials, and provides theoretical insight into the rationale design of highly efficient and stable photovoltaic devices based on these functional materials. 相似文献
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Dr. Kyu-Nam Jung Hyun-Seop Shin Prof. Min-Sik Park Prof. Jong-Won Lee 《ChemElectroChem》2019,6(15):3842-3859
There are increasing demands for large-scale energy storage technologies for efficient utilization of clean and sustainable energy sources. Solid-state lithium batteries (SSLBs) based on non- or less-flammable solid electrolytes (SEs) are attracting great attention, owing to their enhanced safety in comparison to conventional Li-ion batteries. Moreover, SSLBs can provide great benefits in terms of battery performance (power and energy densities) and cost when constructed using a bipolar design. In this review, we introduce the general aspects of the bipolar battery architecture and provide a brief overview of the essential components and technologies for bipolar SSLBs: Li+-conducting SEs, composite electrodes, and bipolar plates. Furthermore, we review the recent progress in the design and construction of bipolar SSLBs with emphasis on the fabrication techniques of SEs and SSLBs and the engineering approaches to improve their electrochemical properties. 相似文献
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Pengyu Xu Prof. Dr. Wolfgang Rheinheimer Shoumya Nandy Shuvo Zhimin Qi Or Levit Prof. Dr. Haiyan Wang Prof. Dr. Yair Ein-Eli Prof. Dr. Lia A. Stanciu 《ChemElectroChem》2019,6(17):4576-4585
The large interfacial resistance between electrolyte and electrodes poses a significant roadblock for the application of all-solid-state batteries. The formation of interfacial phases (interphases) has been identified as one of the most significant sources for such high resistance. Therefore, studying the mechanism of interphase formation, along with investigating its effect on ionic conductivity, could lead to the discovery of avenues towards designing high-performance all-solid-state batteries. In this work, we studied the interphase formation in the perovskite electrolyte Li0.33La0.57TiO3 (LLTO) and spinel cathode LiMn2O4 (LMO) pair by co-sintering experiments via spark plasma sintering (SPS), as well as conventional sintering. Although the processing method has an influence on the electrode/electrolyte contact, the formation of an interphase could not be avoided. At the LLTO/ LMO interface, we observed both an interphase formed by interdiffusion, as well as a complexion-like amorphous layer. We directly characterized the complexion layer morphology by using HRTEM. Analytical TEM and SEM were used to reveal the elemental composition of the interphase and the interdiffusion layer. Furthermore, we used impedance spectroscopy to measure the electrical properties of the LLTO/LMO interphase and identified the interfacial resistance from the interdiffusion induced interphase to be larger than the individual phases by a factor of 40, whereas the amorphous layer was not visible in the impedance. 相似文献