M. J. Jiménez, J. Juan, M.S. Sandoval, P. Bechthold, P. V. Jasen, E. A. González, A. Juan
In this work, Density Functional Theory (DFT) is used to study pristine and defective GDY. We investigate the effect of Li atom adsorption on the electronic and structural properties of this 2D material. In both cases, the Li atom is located at the corner of the triangular-like pore (H1), but with a slight shift for the defective system. In the perfect system, the Li−C bond distances range from 2.289 Å to 2.461 Å, while in the defective case, they range from 2.237 Å to 3.184 Å. In the perfect case, the GDY−Li system becomes metallic and the Li 2 s states are stabilized. Charge transfer to the surfaces occurs near the vicinity of the Li atom. The C vacancy generates new C=C bonds similar to double bonds, enhancing the interaction with Li through strong conjugation. After Li adsorption, the sum of bond order for all the C atoms increases in both structures, from 0.4 % to 6 %. The Li storage capacity without significant restructuring is six Li atoms. When the atom concentration increases, the OCV values for Li decrease from 0.93 V to 0.23 V. For defective GDY, the specific capacity is 788 mAhg−1, which is slightly higher than for pristine case.
本文采用密度泛函理论(DFT)对原始GDY和缺陷GDY进行了研究。我们研究了Li原子吸附对这种二维材料的电子和结构性能的影响。在这两种情况下,Li原子都位于三角形孔(H1)的角落,但在缺陷体系中有轻微的移位。在完美体系中,Li−C键的键距在2.289 Å ~ 2.461 Å之间,而在缺陷体系中,键距在2.237 Å ~ 3.184 Å之间。在理想情况下,GDY−Li体系变成金属,Li 2s态稳定。电荷向表面的转移发生在Li原子附近。C空位产生新的类似双键的C=C键,通过强共轭作用增强了与Li的相互作用。吸附Li后,两种结构中所有C原子的键序之和均从0.4%增加到6%。没有明显重构的锂存储容量为6个锂原子。随着原子浓度的增加,Li的OCV值从0.93 V降低到0.23 V。缺陷GDY的比容量为788 mAhg−1,略高于原始GDY。
{"title":"Li Decorated Graphdiyne Nanosheets: A Theoretical Study for an Electrode Material for Nonaqueous Lithium Batteries","authors":"M. J. Jiménez, J. Juan, M.S. Sandoval, P. Bechthold, P. V. Jasen, E. A. González, A. Juan","doi":"10.1002/batt.202400514","DOIUrl":"https://doi.org/10.1002/batt.202400514","url":null,"abstract":"<p>In this work, Density Functional Theory (DFT) is used to study pristine and defective GDY. We investigate the effect of Li atom adsorption on the electronic and structural properties of this 2D material. In both cases, the Li atom is located at the corner of the triangular-like pore (H1), but with a slight shift for the defective system. In the perfect system, the Li−C bond distances range from 2.289 Å to 2.461 Å, while in the defective case, they range from 2.237 Å to 3.184 Å. In the perfect case, the GDY−Li system becomes metallic and the Li 2 s states are stabilized. Charge transfer to the surfaces occurs near the vicinity of the Li atom. The C vacancy generates new C=C bonds similar to double bonds, enhancing the interaction with Li through strong conjugation. After Li adsorption, the sum of bond order for all the C atoms increases in both structures, from 0.4 % to 6 %. The Li storage capacity without significant restructuring is six Li atoms. When the atom concentration increases, the OCV values for Li decrease from 0.93 V to 0.23 V. For defective GDY, the specific capacity is 788 mAhg<sub>−1</sub>, which is slightly higher than for pristine case.</p>","PeriodicalId":132,"journal":{"name":"Batteries & Supercaps","volume":"7 12","pages":""},"PeriodicalIF":5.1,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142861162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tatiana K. Zakharchenko, Dmitriy I. Nikiforov, Georgiy D. Serdyukov, Pavel V. Komissarov, Mikhail O. Shkuratov, Alexander V. Dzuban, Grigorii P. Lakienko, Yuriy A. Gordienko, Lada V. Yashina, Daniil M. Itkis
The metal-ion battery manufacturing growth rates increase attention to the safety issues. For promising sodium-ion batteries, this topic has been studied in much less detail than for the lithium-ion ones. Here, we explored the thermal runaway process of Na-ion pouch cells with the Na3V2O2(PO4)2F (NVOPF)-based cathode. The thermal runaway onset temperature for such cells is noticeably higher than that for the NMC-based LIBs. We show that thermal runaway is triggered by the anode and the separator decomposition rather than by the processes at the cathode. The composition of the gas mixture released during thermal runaway process is similar to that for Li-ion batteries. The results suggest that sodium-ion batteries based on polyanionic cathodes can pave the way to safer metal-ion energy storage technologies.
{"title":"Thermal Runaway of Na-Ion Batteries with Na3V2O2(PO4)2F Cathodes","authors":"Tatiana K. Zakharchenko, Dmitriy I. Nikiforov, Georgiy D. Serdyukov, Pavel V. Komissarov, Mikhail O. Shkuratov, Alexander V. Dzuban, Grigorii P. Lakienko, Yuriy A. Gordienko, Lada V. Yashina, Daniil M. Itkis","doi":"10.1002/batt.202400386","DOIUrl":"https://doi.org/10.1002/batt.202400386","url":null,"abstract":"<p>The metal-ion battery manufacturing growth rates increase attention to the safety issues. For promising sodium-ion batteries, this topic has been studied in much less detail than for the lithium-ion ones. Here, we explored the thermal runaway process of Na-ion pouch cells with the Na<sub>3</sub>V<sub>2</sub>O<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>F (NVOPF)-based cathode. The thermal runaway onset temperature for such cells is noticeably higher than that for the NMC-based LIBs. We show that thermal runaway is triggered by the anode and the separator decomposition rather than by the processes at the cathode. The composition of the gas mixture released during thermal runaway process is similar to that for Li-ion batteries. The results suggest that sodium-ion batteries based on polyanionic cathodes can pave the way to safer metal-ion energy storage technologies.</p>","PeriodicalId":132,"journal":{"name":"Batteries & Supercaps","volume":"8 2","pages":""},"PeriodicalIF":5.1,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Michelle Lehmann, Tomonori Saito, Mohamed Kamaludeen, Guang Yang
Long-duration energy storage (LDES) technologies are pivotal for the adoption of renewables like wind and solar. Non-aqueous redox flow batteries (NARFBs) with a sodium-polysulfide hybrid system feature high energy density independent of power density, yet face challenges with polysulfide shuttling. This study investigates a hydrocarbon-based penta-block copolymer membrane, Nexar, to mitigate crossover effects by balancing TFSI conversion and their crosslink density. The membranes are annealed to induce crosslinking for reducing electrolyte uptake and enhancing mechanical stability while demonstrating excellent ionic conductivity. The hydrocarbon-based membranes address environmental concerns associated with perfluoroalkyl substances and improve the performance and durability of NARFBs. Our findings suggest that annealed Nexar membranes with tailored TFSI functionality offer a scalable, cost-effective solution for enhancing the efficiency of high-capacity energy storage systems, pivotal for grid integration of renewable sources.
{"title":"Development of Tailored Hydrocarbon-Based Pentablock Copolymer Membranes for Sodium-Polysulfide Flow Batteries","authors":"Michelle Lehmann, Tomonori Saito, Mohamed Kamaludeen, Guang Yang","doi":"10.1002/batt.202400401","DOIUrl":"https://doi.org/10.1002/batt.202400401","url":null,"abstract":"<p>Long-duration energy storage (LDES) technologies are pivotal for the adoption of renewables like wind and solar. Non-aqueous redox flow batteries (NARFBs) with a sodium-polysulfide hybrid system feature high energy density independent of power density, yet face challenges with polysulfide shuttling. This study investigates a hydrocarbon-based penta-block copolymer membrane, Nexar, to mitigate crossover effects by balancing TFSI conversion and their crosslink density. The membranes are annealed to induce crosslinking for reducing electrolyte uptake and enhancing mechanical stability while demonstrating excellent ionic conductivity. The hydrocarbon-based membranes address environmental concerns associated with perfluoroalkyl substances and improve the performance and durability of NARFBs. Our findings suggest that annealed Nexar membranes with tailored TFSI functionality offer a scalable, cost-effective solution for enhancing the efficiency of high-capacity energy storage systems, pivotal for grid integration of renewable sources.</p>","PeriodicalId":132,"journal":{"name":"Batteries & Supercaps","volume":"8 2","pages":""},"PeriodicalIF":5.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431650","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rui Zhang, Xiangyu Liu, Xiaojing Wu, Tan Guo, Shan Yun, Lingyu Du, Litao Kang
Aqueous zinc-iodine (Zn-I2) batteries featuring abundant raw materials, inherent safety, excellent cost competitiveness and environmental benignity have been identified as one kind of important electrochemical energy storage devices. However, these batteries always suffer from inferior electrochemical performance, because of dendrite growth and corrosion/passivation of the anodes. Herein, a copper iodide-polyvinylpyrrolidone (CuI-PVP) composite layer is proposed to suppress the parasitic reactions and protect the Zn anodes. In this layer, the CuI can spontaneously react with metallic Zn and convert into Cu and Cu5Zn8 (2CuI+Zn→2Cu+ZnI2; 5Cu+8Zn→Cu5Zn8). The highly zincophilic Cu and Cu5Zn8, as heterogeneous seeds, can guide the uniform Zn nucleation and deposition, while alleviating corrosion of the Zn anodes. At the same time, the iodide species releasing from the composite layer can be oxidized and deposited on the cathodes, contributing additional capacity. As a result, the symmetric cell prepared with the CuI-PVP@Zn anodes demonstrates a long cycling lifetime of 1400 hours at 1 mA cm−2 and 1 mAh cm−2. Under an even higher current density of 5 mA cm−2, the CuI-PVP@Zn cell can still stably work for more than 660 hours. The practical application of this CuI-PVP@Zn electrode has been further demonstrated in Zn-I2 full batteries, which achieve 60 % higher specific capacity than the untreated ones (251.4 vs. 157.1 mAh g−1 after 2800 cycles).
{"title":"Constructing High-Performance Zn-Iodine Batteries with CuI-PVP Composite Layer Coated Zn Anodes","authors":"Rui Zhang, Xiangyu Liu, Xiaojing Wu, Tan Guo, Shan Yun, Lingyu Du, Litao Kang","doi":"10.1002/batt.202400427","DOIUrl":"https://doi.org/10.1002/batt.202400427","url":null,"abstract":"<p>Aqueous zinc-iodine (Zn-I<sub>2</sub>) batteries featuring abundant raw materials, inherent safety, excellent cost competitiveness and environmental benignity have been identified as one kind of important electrochemical energy storage devices. However, these batteries always suffer from inferior electrochemical performance, because of dendrite growth and corrosion/passivation of the anodes. Herein, a copper iodide-polyvinylpyrrolidone (CuI-PVP) composite layer is proposed to suppress the parasitic reactions and protect the Zn anodes. In this layer, the CuI can spontaneously react with metallic Zn and convert into Cu and Cu<sub>5</sub>Zn<sub>8</sub> (2<i>CuI</i>+<i>Zn</i>→2<i>Cu</i>+<i>ZnI<sub>2</sub></i>; 5<i>Cu</i>+8<i>Zn</i>→<i>Cu<sub>5</sub>Zn<sub>8</sub></i>). The highly zincophilic Cu and Cu<sub>5</sub>Zn<sub>8</sub>, as heterogeneous seeds, can guide the uniform Zn nucleation and deposition, while alleviating corrosion of the Zn anodes. At the same time, the iodide species releasing from the composite layer can be oxidized and deposited on the cathodes, contributing additional capacity. As a result, the symmetric cell prepared with the CuI-PVP@Zn anodes demonstrates a long cycling lifetime of 1400 hours at 1 mA cm<sup>−2</sup> and 1 mAh cm<sup>−2</sup>. Under an even higher current density of 5 mA cm<sup>−2</sup>, the CuI-PVP@Zn cell can still stably work for more than 660 hours. The practical application of this CuI-PVP@Zn electrode has been further demonstrated in Zn-I<sub>2</sub> full batteries, which achieve 60 % higher specific capacity than the untreated ones (251.4 vs. 157.1 mAh g<sup>−1</sup> after 2800 cycles).</p>","PeriodicalId":132,"journal":{"name":"Batteries & Supercaps","volume":"8 2","pages":""},"PeriodicalIF":5.1,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The study of flow batteries (FBs) requires the development of tools able to evaluate their performance during operation in a reliable and simple way. In this work, we present an experimental set-up that allows the on-line monitoring of the half-cells state of charge and apparent overpotentials on the positive and negative electrodes during battery operation. These measurements are feasible by using additional flow cells that include a reference electrode on each side. We used the experimental set-up to study the performance of the vanadium system as well as a previously reported stable organic couple. The studies consisted on short cycling operation at different current densities and polarization curves at different flow rates and states of charge. By confirming previous results obtained for vanadium-FBs and extending the analysis to further systems, we demonstrated that this approach provides a reliable deeper insight into the battery performance and the processes taking place during operation.
{"title":"Experimental Set-Up for Measurement of Half-Cell- and Over-Potentials of Flow Batteries During Operation","authors":"Gabriel Gonzalez, Prof. Pekka Peljo","doi":"10.1002/batt.202400394","DOIUrl":"https://doi.org/10.1002/batt.202400394","url":null,"abstract":"<p>The study of flow batteries (FBs) requires the development of tools able to evaluate their performance during operation in a reliable and simple way. In this work, we present an experimental set-up that allows the on-line monitoring of the half-cells state of charge and apparent overpotentials on the positive and negative electrodes during battery operation. These measurements are feasible by using additional flow cells that include a reference electrode on each side. We used the experimental set-up to study the performance of the vanadium system as well as a previously reported stable organic couple. The studies consisted on short cycling operation at different current densities and polarization curves at different flow rates and states of charge. By confirming previous results obtained for vanadium-FBs and extending the analysis to further systems, we demonstrated that this approach provides a reliable deeper insight into the battery performance and the processes taking place during operation.</p>","PeriodicalId":132,"journal":{"name":"Batteries & Supercaps","volume":"8 2","pages":""},"PeriodicalIF":5.1,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/batt.202400394","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431642","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mecaelah S. Palaganas, Jayson S. Garcia, Giancarlo Dominador D. Sanglay, Lora Monique E. Sapanta, Dr. Lawrence A. Limjuco, Prof. Joey D. Ocon
The Cover Feature showcases the diverse applications of Prussian Blue analogue (PBA)–based post-lithium batteries (PLBs). The circles on the left of the battery depict their current use in supporting the transition to clean energy. The circles on the right highlight potential future industries that PBA-based PLBs could transform, including aerospace, electronics, and mobility applications. The development of PBA cathodes is poised to be a significant breakthrough in enhancing PLBs, unlocking a wide array of applications. More information can be found in the Review by J. D. Ocon and co-workers (DOI: 10.1002/batt.202400280).