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Modeling of desolvation and adsorption of ions at electrochemical interfaces for intercalation and conversion reactions in batteries

Lück, Jessica and Latz, Arnulf (2015) Modeling of desolvation and adsorption of ions at electrochemical interfaces for intercalation and conversion reactions in batteries. Bunsentagung 2015, 14.-16. Mai 2015, Bochum, Deutschland.

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Abstract

Most of the commercially available Li ion batteries are based on electrochemical intercalation reactions. While there are many studies for bulk properties of these insertion batteries, there is still quit a gap in our theoretical understanding of the processes at the electrolyte-electrode interface. Desolvation and adsorption on electrode surfaces are still open tasks for developing a consistent theory of batteries. A 2-step-model for electrointercalation was proposed by Bruce et al. [1]. First solvated ions have to partially lose their solvation shell before getting adsorbed on the electrode surface. Then the adions reach a site via surface diffusion, where they become incorporated into the electrode material, while releasing the remaining solvent. This so-called adatom model is confirmed for different insertion materials [2-4]. Also charge transfer reactions in conversion materials are most likely preceded by an adsorption step. To include electrosorption with partial desolvation as an essential step, we determine first the surface charge from thermodynamic and electrostatic considerations. This step is then integrated in standard theories of intercalation and implemented in a thermodynamic consistent reaction-transport model for Li-ion batteries [5]. The model produces a reasonable coverage on the electrode surface and couples desolvation with the transport properties of the cell. [1] P.G. Bruce, et al., J. Electroanal. Chem., 322 (1992), pp 93-105. [2] S. Kobayashi, et al., J. Phys. Chem. B, 109 (2005), pp 13322-13326. [3] M. Nakayama, et al., J. Phys. Chem. C, 118 (2014), pp 27245-27251. [4] M. Nakayama, et al., J. Phys. Chem. B, 107 (2003), pp 10603-10607. [5] A. Latz, et al., Journal of Power Sources, 196 (2001), pp 3296-3302.

Item URL in elib:https://elib.dlr.de/99410/
Document Type:Conference or Workshop Item (Poster)
Title:Modeling of desolvation and adsorption of ions at electrochemical interfaces for intercalation and conversion reactions in batteries
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Lück, Jessicajessica.lueck (at) dlr.deUNSPECIFIED
Latz, Arnulfarnulf.latz (at) dlr.deUNSPECIFIED
Date:15 May 2015
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Status:Published
Keywords:Adsorption Solvation
Event Title:Bunsentagung 2015
Event Location:Bochum, Deutschland
Event Type:international Conference
Event Dates:14.-16. Mai 2015
Organizer:Deutsche Bunsen-Gesellschaft für Physikalische Chemie
HGF - Research field:Energy
HGF - Program:Efficient Energy Conversion and Use (old)
HGF - Program Themes:Fuel Cells (old)
DLR - Research area:Energy
DLR - Program:E EV - Energy process technology
DLR - Research theme (Project):E - Electrochemical Processes (old)
Location: Stuttgart
Institutes and Institutions:Institute of Engineering Thermodynamics > Computational Electrochemistry
Deposited By: Lück, Jessica
Deposited On:03 Dec 2015 08:48
Last Modified:03 Dec 2015 08:48

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