SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches

Jankowski, Piotr; Wieczorek, W.; Johansson, Patrik

doi:10.1007/s00894-016-3180-0

Cited by 49 publications

(48 citation statements)

References 74 publications

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“…As for Li‐based additives, the LUMO energy, electron affinity (EA), ionization potential (IP) and chemical hardness (η) could be considered as trustworthy descriptors to predict as well as screen these types of additives. [ 267 ] For instance, LUMO and EA describe the thermodynamic ability to accept a new electron and are utilized to evaluate the reduction potential, whereas η is a measure of reaction resistance and can serve as an indicator of the kinetics. [ 267 ] Dipole moment (μ), and the binding energy with a Li cation (BE) were also introduced, showing a higher μ leads to a stronger nonbonding interaction with Li + , whereas weak binding between the additive and the lithium cation ensures the rapid formation of the SEI.…”

Section: Electrode/electrolyte Interphases In Sodium Batteriesmentioning

confidence: 99%

“…[ 267 ] For instance, LUMO and EA describe the thermodynamic ability to accept a new electron and are utilized to evaluate the reduction potential, whereas η is a measure of reaction resistance and can serve as an indicator of the kinetics. [ 267 ] Dipole moment (μ), and the binding energy with a Li cation (BE) were also introduced, showing a higher μ leads to a stronger nonbonding interaction with Li + , whereas weak binding between the additive and the lithium cation ensures the rapid formation of the SEI. [ 268 ] In the following, the investigations on the SEI formation on Na°, carbonaceous, and other negative electrodes for Na‐batteries are reviewed, with particular regards to the electrolyte composition, including additives ( Table 9 ).…”

Section: Electrode/electrolyte Interphases In Sodium Batteriesmentioning

confidence: 99%

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Electrolytes and Interphases in Sodium‐Based Rechargeable Batteries: Recent Advances and Perspectives

Eshetu

Elia

Armand

et al. 2020

Advanced Energy Materials

299

258

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technologies. Unlike lithium, whose market is already very tight, sodium mineral deposits are almost infinite, evenly distributed worldwide, much easier to extract and thereby attainable at low cost. [1][2][3][4] If the realization of Na-rechargeable batteries could be practically possible, there will be nearly three orders of magnitude relaxation in the constraints on lithium-based resources, accompanied by sustainability, improved environmental benevolence, and cost reduction ( Table 1). Even more appealing is the possible use of the widely available and lighter aluminum, rather than copper, as negative current collector and hard carbon from renewable sources instead of graphite for the negative electrode. Finally, the stability of sodium-ion batteries (SIBs) in the fully discharged state would significantly enhance the safety associated with the shipment of large-format SIBs worldwide.These beneficial features of sodiumbased cells revived the research work on Na-based rechargeable batteries and accordingly captured the attention of both the academic research and industry sectors. However, similar to LIB, most of the research work in Na-based batteries have focused on the development and elaboration of negative and positive For sodium (Na)-rechargeable batteries to compete, and go beyond the currently prevailing Li-ion technologies, mastering the chemistry and accompanying phenomena is of supreme importance. Among the crucial components of the battery system, the electrolyte, which bridges the highly polarized positive and negative electrode materials, is arguably the most critical and indispensable of all. The electrolyte dictates the interfacial chemistry of the battery and the overall performance, having an influence over the practical capacity, rate capability (power), chemical/thermal stress (safety), and lifetime. In-depth knowledge of electrolyte properties provides invaluable information to improve the design, assembly, and operation of the battery. Thus, the full-scale appraisal of both tailored electrolytes and the concomitant interphases generated at the electrodes need to be prioritized. The deployment of large-format Na-based rechargeable batteries also necessitates systematic evaluation and detailed appraisal of the safety-related hazards of Na-based batteries. Hence, this review presents a comprehensive account of the progress, status, and prospect of various Na + -ion electrolytes, including solvents, salts and additives, their interphases and potential hazards.

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Section: Electrode/electrolyte Interphases In Sodium Batteriesmentioning

confidence: 99%

Section: Electrode/electrolyte Interphases In Sodium Batteriesmentioning

confidence: 99%

Electrolytes and Interphases in Sodium‐Based Rechargeable Batteries: Recent Advances and Perspectives

Eshetu

Elia

Armand

et al. 2020

Advanced Energy Materials

299

258

View full text Add to dashboard Cite

show abstract

“…[8] It should be mentioned that these calculations are able to provide a first estimation but are not able to substitute the experimental proof, unfortunately, due to different mechanisms and effects of the various additive besides the SEI formation. [10] There are also other approaches, which might reveal a potential benefit in assuming additive behavior (e. g. calculating the hardness or other descriptors). [9] Additionally, the results are not necessarily systematic when considering additives from different molecular classes and sphere of activity.…”

Section: Introductionmentioning

confidence: 99%

“…HOMO-LUMO values are straightforward to calculate, but should be taken with care with respect to their physical significance. [10] However, in this case the calculations are more time consuming (e. g. calculation of neutral, anion and cation of an additive) which restricts the usability of screening a huge number of molecules. [10] There are also other approaches, which might reveal a potential benefit in assuming additive behavior (e. g. calculating the hardness or other descriptors).…”

Section: Introductionmentioning

confidence: 99%

Additives for Cycle Life Improvement of High‐Voltage LNMO‐Based Li‐Ion Cells

et al. 2019

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In this empirical study, five electrolyte additives, namely, lithium bis(oxalato) borate, lithium difluoro(oxalato) borate, 1-vinyl-1,2,4-triazole, 1-vinyl imidazole and dimethyl-2,5-dioxahexane dioate are described and compared regarding their effect in LNMO//graphite cells. The additives were selected from a preliminary study of 59 potential additives. The basis electrolyte mixture is DMC/EC + 1 M LiPF 6 (LP30) for all cells. All additives are able to enhance the cycle life at room temperature and at elevated temperatures (50°C) significantly compared to the non-additive electrolyte blend (basis electrolyte). The cell enhancement is discussed based on the solid-electrolyte interface (SEI) and metal-ion content on anode side. The aim of the study is to suggest promising already known as well as new additives that are able to overcome the issue of rapid capacity fading of LNMO-based cells when the cells are cycled up to 4.8-5.0 V vs. Li/Li + , especially at higher temperatures.

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“…They used the relative Li + -solvent binding energies from the cluster-continuum calculations in conjunction with the reduction potentials in order to estimate the probability of the solvent/additive to be in the Li + coordination shell and undergoing reduction. Jankowski et al 148 and Borodin 79 examined the accuracy of common quantum methods in predicting these key properties. By combining QC calculations for assessing both the thermodynamic and kinetic effects, Husch and Korth 149 provided a set of descriptors for screening new electrolytes by considering the anode SEI formation and graphite exfoliation, which is named as "redox fingerprint analysis" (RFPA).…”

Section: In Vivo Modification and Design Of The Seimentioning

confidence: 99%

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

et al. 2018

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A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li + transport and blocks electrons in order to prevent further electrolyte decomposition and ensure continued electrochemical reactions. The formation and growth mechanism of the nanometer thick SEI films are yet to be completely understood owing to their complex structure and lack of reliable in situ experimental techniques. Significant advances in computational methods have made it possible to predictively model the fundamentals of SEI. This review aims to give an overview of state-of-the-art modeling progress in the investigation of SEI films on the anodes, ranging from electronic structure calculations to mesoscale modeling, covering the thermodynamics and kinetics of electrolyte reduction reactions, SEI formation, modification through electrolyte design, correlation of SEI properties with battery performance, and the artificial SEI design. Multiscale simulations have been summarized and compared with each other as well as with experiments. Computational details of the fundamental properties of SEI, such as electron tunneling, Li-ion transport, chemical/mechanical stability of the bulk SEI and electrode/(SEI/) electrolyte interfaces have been discussed. This review shows the potential of computational approaches in the deconvolution of SEI properties and design of artificial SEI. We believe that computational modeling can be integrated with experiments to complement each other and lead to a better understanding of the complex SEI for the development of a highly efficient battery in the future.

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SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches

Cited by 49 publications

References 74 publications

Electrolytes and Interphases in Sodium‐Based Rechargeable Batteries: Recent Advances and Perspectives

Electrolytes and Interphases in Sodium‐Based Rechargeable Batteries: Recent Advances and Perspectives

Additives for Cycle Life Improvement of High‐Voltage LNMO‐Based Li‐Ion Cells

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

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