Relation between surface properties, pore structure and first-cycle charge loss of graphite as negative electrode in lithium-ion batteries

Joho, Felix; Rykart, Beat; Blome, Andreas; Novák, Petr; Wilhelm, Henri; Spahr, Michael E.

doi:10.1016/s0378-7753(01)00595-x

Cited by 113 publications

(91 citation statements)

References 5 publications

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“…Taking the DFT-predicted tunneling barrier into account, this simple analytical model gives results consistent with experiments by Joho et al 164 This surprising agreement suggests that the initial irreversible capacity loss is indeed due to the self-limiting electron tunneling property of the SEI. Therefore, aligning the band gap of insulating coating with electrode materials 165 can be an efficient method to screen insulating coating materials.…”

Section: Correlation Of Sei Properties With Battery Performance Starsupporting

confidence: 83%

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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Section: Correlation Of Sei Properties With Battery Performance Starsupporting

confidence: 83%

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

et al. 2018

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“…In their study, variations in the the amounts of defects with heat treatment of the graphite in oxygen atmosphere was studied. Furthermore, upon cycling of the graphite anodes, subject to various heat treatmenst, a linear correlation between ICL and BET surface area was not obtained, as previously reported [10], but rather a strong correlation between non-basal planes and ICL was found.…”

Section: Introductionsupporting

confidence: 52%

Edge/basal/defect ratios in graphite and their influence on the thermal stability of lithium ion batteries

Foss

Svensson

Sunde

et al. 2016

Journal of Power Sources

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Raw graphite can be processed industrially in large quanta but for the graphite to be useful in lithium ion batteries (LIB's) certain parameters needs to be optimized. Some key parameters are graphite morphology, active surface area, and particle size. These parameters can to some extent be manipulated by surface coatings, milling processes and heat treatment in various atmospheres. Industrial graphite materials have been investigated for use as anode material in LIB's and compared with commercial graphite. These materials have been exposed to two different milling processes, and some of these materials were further heat treated in nitrogen atmosphere above 2650 o C. BET combined with density functional theory (DFT) has been employed to study the ratio of basal to non-basal plane and to determine the relative amount of defects. Thermal properties have been investigated with differential scanning calorimetry (DSC). High ethylene carbonate (EC) content improved the thermal stability for graphite with high amount of edge/defect surface area, but showed no improvement of graphite with lower amount of edge/defects. High irreversible capacity loss (ICL) combined with low surface area improved the thermal properties. DFT combined with ICL could potentially be used as a tool to predict thermal stability.

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“…As a result, these electrodes revealed stable cycling for more than 70 cycles at about 100 mAh g −1 with a capacity retention of 87.4% after 70 dis-/charge cycles at C/20 (Figure 7a). The first cycle coulombic efficiency increased to around 87%, that is, a value comparable for commercial graphite-based electrodes, [49] which we may assign to the substantially reduced amount of MWCNTs and their substantial contribution to the first cycle irreversibility (see Figure 6b and Figure S5b, Supporting Information). The relatively lower specific capacity and the marginal fading upon cycling, however, indicate that slightly higher amounts of conductive additives may be beneficial to the overall performance.…”

Section: Optimization Of the Electrochemical Performancementioning

confidence: 62%

From an Enhanced Understanding to Commercially Viable Electrodes: The Case of PTCLi₄ as Sustainable Organic Lithium‐Ion Anode Material

Iordache

Bresser

Solan

et al. 2017

Advanced Sustainable Systems

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for tomorrow's society. [1][2][3] For this purpose, however, the battery technology itself must become sustainable as well. A great step forward toward this highly desirable goal would be the replacement of currently utilized inorganic electrode compounds, which commonly require energy-intensive synthesis methods and relatively rare metals, by eco-efficient organic lithium storage materials, ideally using biomass as precursors. [4] While this general concept has been proposed as early as the development of the first commercial lithium-based battery, [5] it was basically the work of Armand, Poizot, Tarascon, and co-workers, [6][7][8] reporting the reversible electrochemical activity of conjugated carbonyl functionalities, which triggered a continuously rising interest in studying macromolecular and polymeric compounds as lithium, and-due to their great versatility-sodium battery electrode materials. [9][10][11] In addition to their high availability, low cost, and environmental friendliness, organic active materials offer the distinguished advantage of tailorable lithium reaction potentials and capacities by carefully designing the molecular architecture. [9][10][11][12][13] In particular, the presence of planarly delocalized π-electrons, following the incorporation of phenyl groups in the units interconnecting the electrochemically active carbonyl functions, results in improved achievable capacities and Organic active materials are currently considered to be the most promising technology for the realization of fully sustainable secondary batteries. However, the understanding of the underlying reaction mechanisms is still at its beginning. In this paper, an in-depth investigation of tetra-lithium perylene-3,4,9,10-tetracarboxylate as a lithium-ion anode model compound is presented, which can be easily synthesized from commercially available 3,4,9,10-perylene-tetracarboxylic-dianhydride. The results reveal that the lithium uptake is limited to two lithium ions per molecule along a two-phase equilibrium potential within an operational voltage range down to 0.1 V. Below the corresponding potential plateau at 1.1 V the origin of the extra capacity is solely related to the presence of large amounts of conductive carbon. Based on these findings, optimized electrode composites with increased active material ratios of up to 95 wt% and a total active material mass loading of about 12.0 mg cm −2 , that is, remarkably augmented areal capacities (≈1.2 mAh cm −2 ), using percolating carbon nanotubes as electron conductor and environment-friendly, fluorine-free aqueous binders, are developed. In addition to the more than tenfold increase in areal capacity, these optimized electrode compositions show enhanced first cycle coulombic efficiencies, thus providing a great leap forward toward their commercial exploitation.

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Relation between surface properties, pore structure and first-cycle charge loss of graphite as negative electrode in lithium-ion batteries

Cited by 113 publications

References 5 publications

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

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

Edge/basal/defect ratios in graphite and their influence on the thermal stability of lithium ion batteries

From an Enhanced Understanding to Commercially Viable Electrodes: The Case of PTCLi₄ as Sustainable Organic Lithium‐Ion Anode Material

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Relation between surface properties, pore structure and first-cycle charge loss of graphite as negative electrode in lithium-ion batteries

Cited by 113 publications

References 5 publications

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

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

Edge/basal/defect ratios in graphite and their influence on the thermal stability of lithium ion batteries

From an Enhanced Understanding to Commercially Viable Electrodes: The Case of PTCLi4 as Sustainable Organic Lithium‐Ion Anode Material

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From an Enhanced Understanding to Commercially Viable Electrodes: The Case of PTCLi₄ as Sustainable Organic Lithium‐Ion Anode Material