A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

Zheng, Zheming; Stephens, Ryan; Braatz, Richard D.; Alkire, Richard C.; Petzold, Linda R.

doi:10.1016/j.jcp.2008.01.056

Cited by 48 publications

(27 citation statements)

References 36 publications

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“…Within the last three years, its price has increased by almost a factor of 3 and its recovery has become in a subject matter of the major importance. Although copper electrodeposition is a well-known process (extensively studied during many years in both technical [18][19][20] and scientific publications [21,22]), very few articles have dealt with the regeneration of bonding agents in PSU processes by electrochemical techniques. This represents a special case of study because it usually requires working with much diluted streams.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical regeneration of partially ethoxylated polyethylenimine used in the polymer-supported ultrafiltration of copper

Llanos

Pérez

Rodrigo

et al. 2009

Journal of Hazardous Materials

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Section: Introductionmentioning

confidence: 99%

Electrochemical regeneration of partially ethoxylated polyethylenimine used in the polymer-supported ultrafiltration of copper

Llanos

Pérez

Rodrigo

et al. 2009

Journal of Hazardous Materials

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“…Using kMC method in combination with macoscopic continuum equations has been shown to be a promising approach for analysis of multi-scale problems in other electrochemical systems, such as fuel cells 19 and copper electrodeposition. 20 To enable understanding the complex film formation mechanisms in lithium-ion batteries in future, this article introduces an advanced modeling methodology that couples heterogeneous surface reactions and film growth mechanisms with a macroscopic single-particle electrode model using multi-scale modeling.This multi-scale modeling approach is an extension of a conference paper that outlined the basic steps. 21 After explaining the approach, we qualitatively validate its ability to simulate key aspects of the formation process, such as the SEI formation plateau.…”

mentioning

confidence: 99%

Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries

Röder

Braatz

Krewer

2017

J. Electrochem. Soc.

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A quantitative description of the formation process of the solid electrolyte interface (SEI) on graphite electrodes requires the description of heterogeneous surface film growth mechanisms and continuum models. This article presents such an approach, which uses multi-scale modeling techniques to investigate multi-scale effects of the surface film growth. The model dynamically couples a macroscopic battery model with a kinetic Monte Carlo algorithm. The latter allows the study of atomistic surface reactions and heterogeneous surface film growth. The capability of this model is illustrated on an example using the common ethylene carbonatebased electrolyte in contact with a graphite electrode that features different particle radii. In this model, the atomistic configuration of the surface film structure impacts reactivity of the surface and thus the macroscopic reaction balances. The macroscopic properties impact surface current densities and overpotentials and thus surface film growth. The potential slope and charge consumption in graphite electrodes during the formation process qualitatively agrees with reported experimental results. A long lifetime for lithium-ion batteries is key to reducing battery cost and increasing acceptance for new applications. The most important but still not well understood aging phenomenon is the growth of a solid film at graphite negative electrodes.1-3 Graphite is the common negative electrode and operates at conditions outside the electrochemical stability window of the electrolyte.2,4 Its decomposition takes place at the surface of the electrode particles and leads to the formation of a surface film, i.e. solid electrolyte interface (SEI). The SEI is mainly built during the first cycles prior to use and is considered to be part of the manufacturing process. 5 The aim of the formation process is to create an interface that is a good lithium-ion conductor but insulating for electrons and prohibits direct contact between electrode and electrolyte in order to provide good performance and long lifetime.4 Different compositions of the film have been proposed by different research groups. 6,7 Since the composition and structure and so the film characteristic is determined during the first cycles, 7 a detailed understanding of this growth mechanism is needed to improve cycling performance.The SEI is formed by a complex mechanism. 5 An atomistic reaction mechanism involves lithium salt and solvent as reactants as well as a variety of different organic and inorganic intermediates and solid products. 7,8 The observation of the formation process is challenging, because of the film's thickness of only several nanometers. Additionally, macroscopic properties such as particle size or operating conditions, e.g. C-rate and environmental temperature, have an important impact on the formation process.3,4 Although SEI film formation has been studied for decades using experimental and simulation-based methods, the exact mechanism of chemical and electrochemical reactions and the growth of the solid fi...

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“…[52][53][54] Recently, KMC methods have also been employed to investigate the property of the electrode. Yu et al 55 studied Li + /electron-polaron diffusion into nanostructured TiO 2 .…”

Section: Methodsmentioning

confidence: 99%

Microstructure Evolution in Lithium-Ion Battery Electrode Processing

Liu

Mukherjee

2014

J. Electrochem. Soc.

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The processing induced active particle assembly determines the internal microstructure and resultant performance of the electrode in a lithium-ion battery. A morphology-detailed mesoscale model has been developed to gain fundamental understanding of the influence of active particle morphology, size, volume fraction, solvent evaporation, and multi-phase (active particle, conductive additive, binder and solvent) interaction. Our results demonstrate that smaller isometric active particles tend to form favorable aggregation with conductive additive particles. Two regimes, namely spontaneous aggregation and evaporation induced aggregation, have been identified. Low solvent evaporation rate promotes spontaneous aggregation resulting in an enhanced interfacial area than that in evaporation-induced aggregation. The influence of active material morphology and volume fraction on conducting pathway formation has been conjectured.The need for the development of rechargeable lithium-ion batteries (LIBs), with improved performance, life and safety combined with reduced cost, for vehicle electrification is at the forefront of critical energy research. [1][2][3][4] In this regard, there has been significant advancement in nanomaterial development for improved performance. 5-8 Another important driver is the electrode processing which plays a critical role. 9,10 The processing conditions and concomitant physicochemical attributes are envisioned to pose an intimate bearing on the resultant electrode microstructures and ultimately on the performance.The processing of the multi-phase slurry, which consists of active particle, conductive additive, binder and solvent, determines the electrochemical properties and performance of the electrode. 11-17 In the electrode processing, it is necessary to make these components cooperate very well with each other. It is well known that the active material stores lithium ions, the conductive additive is employed to increase the electronic conductivity and the binder links the active material and the conductive additive together to form the robust network. 18 It is important to point out that the role of each component is not independent, and components can be affected by each other. For example, the active materials always suffer from poor electronic conductivity, and the aggregation of active material nanoparticles deteriorates the performance of the electrode because the electric conductivity is further lowered. [19][20][21] To avoid this problem, a proper processing can make conductive nanoparticles be coated on active nanoparticles and prevent the direct aggregation between active nanoparticles, so conductive additives fill the space between the active materials to form the continuum network for enhancing the electric conductivity. 22,23 Additionally, the high surface area of the nanostructured active material raises the risk of the capacity fading, because the solid electrolyte interface (SEI) forming on the active material consumes a lot of Li + ions supplied by the cathode, and the dissolu...

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A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

Cited by 48 publications

References 36 publications

Electrochemical regeneration of partially ethoxylated polyethylenimine used in the polymer-supported ultrafiltration of copper

Electrochemical regeneration of partially ethoxylated polyethylenimine used in the polymer-supported ultrafiltration of copper

Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries

Microstructure Evolution in Lithium-Ion Battery Electrode Processing

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