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Batteries
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Materials Design for Electrochemical Energy Storage
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Materials Design for Electrochemical Energy Storage

A special issue of Batteries (ISSN 2313-0105). This special issue belongs to the section "Battery Materials and Interfaces: Anode, Cathode, Separators and Electrolytes or Others".

Deadline for manuscript submissions: closed (20 September 2023) | Viewed by 21091

Special Issue Editors

Dr. Timo Danner

E-Mail Website
Guest Editor
1. Institute of Engineering Thermodynamics, German Aerospace Center (DLR), Pfaffenwaldring 38-40, 70569 Stuttgart, Germany
2. Helmholtz Institute Ulm (HIU), Helmholtzstrasse 11, 89081 Ulm, Germany
Interests: batteries; computational electrochemistry
Dr. Matthias Neumann

E-Mail Website
Guest Editor
Institute of Stochastics, Ulm University, 89069 Ulm, Germany
Interests: statistical image analysis; stochastic microstructure modeling; process-microstructure-property relationships

Special Issue Information

Dear Colleagues,

Electrochemical energy storage systems play an outstanding role in a large number of applications, such as mobile devices or electric vehicles. Moreover, they will be central for the decarbonization of the energy sector and will allow flexible, decentralized and mobile concepts for energy storage. Development of tailored materials will be key to address the technological challenges of upcoming storage systems in their specific application. Electrode and electrolyte materials can be tuned with different methods and on different length scales in order to improve their electrochemical performance, as well as their thermal, mechanical and chemical stability. Prominent examples include the addition of additives and dopants to improve the stability and conductivity of electrolytes and active materials, or the optimization of morphological and structural properties on particle and electrode level.

This Special Issue addresses theoretical and experimental work dealing with the design of novel electrode and electrolyte materials for lithium-ion and post-lithium batteries.

Contributions may cover, but are not limited to:

  • the design of improved battery materials;
  • virtual electrode design;
  • the imaging, characterization and modeling of 3D structures on multiple scales;
  • process-structure-property relationships;
  • simulation methods for battery cells.

Dr. Timo Danner
Dr. Matthias Neumann
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Batteries is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • material design
  • battery modeling
  • battery characterization
  • electrode microstructure
  • electrode structuring

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Further information on MDPI's Special Issue polices can be found here.

Published Papers (6 papers)

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Research

18 pages, 1576 KiB  
Article
Aging and Homogenized Mechanical Character of Quasi-Statically Charged Gr-Si and NMC Based Electrodes Using Damage Material Modeling
by Shahbaz Ahmed, Jochen Zausch, Hannes Grimm-Strele and Matthias Kabel
Batteries 2023, 9(12), 582; https://doi.org/10.3390/batteries9120582 - 6 Dec 2023
Viewed by 2113
Abstract
Silicon-based, high-energy-density electrodes show severe microstructural degradation due to continuous expansion and contraction upon charging and discharging. This mechanical degradation behaviour affects the cell’s lifetime by changing the microstructure morphology, altering transport parameters, and active volume losses. Since direct experimental observations of mechanical [...] Read more.
Silicon-based, high-energy-density electrodes show severe microstructural degradation due to continuous expansion and contraction upon charging and discharging. This mechanical degradation behaviour affects the cell’s lifetime by changing the microstructure morphology, altering transport parameters, and active volume losses. Since direct experimental observations of mechanical degradation are challenging, we develop a computer simulation approach that is based on real three-dimensional electrode microstructures. By assuming quasi-static cycling and taking into account the mechanical properties of the electrode’s constituents we calculate the heterogeneous deformation and resulting morphological changes. Additionally, we implement an ageing model that allows us to compute a heterogeneously evolving damage field over multiple cycles. From the damage field, we infer the remaining electrode capacity. Using this technique, an anode blend of graphite particles and silicon carbon composite particles (SiC-C) as well as a cathode consisting of Lithium-Nickel-Manganese-Cobalt Oxide with molar ratio of 8:1:1 (NMC811) are studied. In a two-level homogenization approach, we compute, firstly, the effective mechanical properties of silicon composite particles and, secondly, the whole electrode microstructure. By introducing the damage strain ratio, the degradation evolution of the graphite SiC-C anode blend is studied for up to 95 charge-discharge cycles. With this work, we demonstrate an approach to how mechanical damage of battery electrodes can be treated efficiently. This is the basis for a full coupling to electrochemical simulations. Full article
(This article belongs to the Special Issue Materials Design for Electrochemical Energy Storage)
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18 pages, 1058 KiB  
Article
Systematic Workflow for Efficient Identification of Local Representative Elementary Volumes Demonstrated with Lithium-Ion Battery Cathode Microstructures
by Benjamin Kellers, Martin P. Lautenschlaeger, Nireas Rigos, Julius Weinmiller, Timo Danner and Arnulf Latz
Batteries 2023, 9(7), 390; https://doi.org/10.3390/batteries9070390 - 22 Jul 2023
Cited by 1 | Viewed by 1429
Abstract
The concept of a representative elementary volume (REV) is key for connecting results of pore-scale simulations with continuum properties of microstructures. Current approaches define REVs only based on their size as the smallest volume in a heterogeneous material independent of its location and [...] Read more.
The concept of a representative elementary volume (REV) is key for connecting results of pore-scale simulations with continuum properties of microstructures. Current approaches define REVs only based on their size as the smallest volume in a heterogeneous material independent of its location and under certain aspects representing the same material at the continuum scale. However, the determination of such REVs is computationally expensive and time-consuming, as many costly simulations are often needed. Therefore, presented here is an efficient, systematic, and predictive workflow for the identification of REVs. The main differences from former studies are: (1) An REV is reinterpreted as one specificsub-volume of minimal size at a certain location that reproduces the relevant continuum properties of the full microstructure. It is therefore called a local REV (lREV) here. (2) Besides comparably cheap geometrical and statistical analyses, no further simulations are needed. The minimum size of the sub-volume is estimated using the simple statistical properties of the full microstructure. Then, the location of the REV is identified solely by evaluating the structural properties of all possible candidates in a very fast, efficient, and systematic manner using a penalty function. The feasibility and correct functioning of the workflow were successfully tested and validated by simulating diffusive transport, advection, and electrochemical properties for an lREV. It is shown that the lREVs identified using this workflow can be significantly smaller than typical REVs. This can lead to significant speed-ups for any pore-scale simulations. The workflow can be applied to any type of heterogeneous material, even though it is showcased here using a lithium-ion battery cathode. Full article
(This article belongs to the Special Issue Materials Design for Electrochemical Energy Storage)
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13 pages, 4406 KiB  
Article
Modeling Anisotropic Transport in Polycrystalline Battery Materials
by Simon Daubner, Marcel Weichel, Paul W. Hoffrogge, Daniel Schneider and Britta Nestler
Batteries 2023, 9(6), 310; https://doi.org/10.3390/batteries9060310 - 5 Jun 2023
Cited by 3 | Viewed by 2531
Abstract
Hierarchical structures of many agglomerated primary crystals are often employed as cathode materials, especially for layered-oxide compounds. The anisotropic nature of these materials results in a strong correlation between particle morphology and ion transport. In this work, we present a multiphase-field framework that [...] Read more.
Hierarchical structures of many agglomerated primary crystals are often employed as cathode materials, especially for layered-oxide compounds. The anisotropic nature of these materials results in a strong correlation between particle morphology and ion transport. In this work, we present a multiphase-field framework that is able to account for strongly anisotropic diffusion in polycrystalline materials. Various secondary particle structures with random grain orientation as well as strongly textured samples are investigated. The observed ion distributions match well with the experimental observations. Furthermore, we show how these simulations can be used to mimic potentiostatic intermittent titration technique (PITT) measurements and compute effective diffusion coefficients for secondary particles. The results unravel the intrinsic relation between particle microstructure and the apparent diffusivity. Consequently, the modeling framework can be employed to guide the microstructure design of secondary battery particles. Furthermore, the phase-field method closes the gap between computation of diffusivities on the atomistic scale and the effective properties of secondary particles, which are a necessary input for Newman-type cell models. Full article
(This article belongs to the Special Issue Materials Design for Electrochemical Energy Storage)
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15 pages, 16140 KiB  
Article
Ultra-Thick Cathodes for High-Energy Lithium-Ion Batteries Based on Aluminium Foams—Microstructural Evolution during Densification and Its Impact on the Electrochemical Properties
by Jonas Oehm, Marc Kamlah and Volker Knoblauch
Batteries 2023, 9(6), 303; https://doi.org/10.3390/batteries9060303 - 31 May 2023
Viewed by 2400
Abstract
Using three-dimensional (3D) metal foams as current collectors is considered to be a promising approach to improve the areal specific capacity and meet the demand for increased energy density of lithium-ion batteries. Electrodes with an open-porous metal foam as current collector exhibit a [...] Read more.
Using three-dimensional (3D) metal foams as current collectors is considered to be a promising approach to improve the areal specific capacity and meet the demand for increased energy density of lithium-ion batteries. Electrodes with an open-porous metal foam as current collector exhibit a 3D connected electronic network within the active mass, shortening the electron transport pathways and lowering the electrodes’ intrinsic electronic resistance. In this study, NMC622 cathodes using an aluminium foam as current collector with a measured areal capacity of up to 7.6 mAh cm−2 were investigated. To this end, the infiltrated foams were densified to various thicknesses between 200 µm and 400 µm corresponding to an electrode porosity between 65% and 30%. The microstructural analysis reveals (i) the elimination of shrinking cavities and a decrease in the porosity of the infiltrated active mass, (ii) an improved contact of active mass to the current collector structure and (iii) a pronounced clogging of the surface pores. The electrochemical properties such as capacity and rate capability are correlated to the electrode’s microstructure, demonstrating that densification is necessary to improve active material utilization and volumetric capacity. However, strong densification impairs the rate capability caused by increased pore resistance and hindered electrolyte accessibility. Full article
(This article belongs to the Special Issue Materials Design for Electrochemical Energy Storage)
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31 pages, 7355 KiB  
Article
Thermal and Mechanical Safety Assessment of Type 21700 Lithium-Ion Batteries with NMC, NCA and LFP Cathodes–Investigation of Cell Abuse by Means of Accelerating Rate Calorimetry (ARC)
by Sebastian Ohneseit, Philipp Finster, Claire Floras, Niklas Lubenau, Nils Uhlmann, Hans Jürgen Seifert and Carlos Ziebert
Batteries 2023, 9(5), 237; https://doi.org/10.3390/batteries9050237 - 22 Apr 2023
Cited by 26 | Viewed by 8681
Abstract
In this experimental investigation, we studied the safety and thermal runaway behavior of commercial lithium-ion batteries of type 21700. The different cathode materials NMC, NCA and LFP were compared, as well as high power and high energy cells. After characterization of all relevant [...] Read more.
In this experimental investigation, we studied the safety and thermal runaway behavior of commercial lithium-ion batteries of type 21700. The different cathode materials NMC, NCA and LFP were compared, as well as high power and high energy cells. After characterization of all relevant components of the batteries to assure comparability, two abuse methods were applied: thermal abuse by the heat-wait-seek test and mechanical abuse by nail penetration, both in an accelerating rate calorimeter. Several critical temperatures and temperature rates, as well as exothermal data, were determined. Furthermore, the grade of destruction, mass loss and, for the thermal abuse scenario, activation energy and enthalpy, were calculated for critical points. It was found that NMC cells reacted first, but NCA cells went into thermal runaway a little earlier than NMC cells. LFP cells reacted, as expected, more slowly and at significantly higher temperatures, making the cell chemistry considerably safer. For mechanical abuse, no thermal runaway was observed for LFP cells, as well as at state of charge (SOC) zero for the other chemistries tested. For thermal abuse, at SOC 0 and SOC 30 for LFP cells and at SOC 0 for the other cell chemistries, no thermal runaway occurred until 350 °C. In this study, the experimental data are provided for further simulation approaches and system safety design. Full article
(This article belongs to the Special Issue Materials Design for Electrochemical Energy Storage)
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11 pages, 8290 KiB  
Article
Descriptor-Based Graded Electrode Microstructures Design Strategies of Lithium-Ion Batteries for Enhanced Rate Performance
by Qiang Shan, Yuwen Liu and Shengli Chen
Batteries 2023, 9(4), 227; https://doi.org/10.3390/batteries9040227 - 14 Apr 2023
Cited by 4 | Viewed by 2533
Abstract
Microstructure engineering of electrodes is one of the efficient routes to improve rate performance of lithium-ion batteries (LIBs). Currently, there is a lack of descriptors to rationally guide the regional electrode design. Here, we propose two descriptors, the time differential of the average [...] Read more.
Microstructure engineering of electrodes is one of the efficient routes to improve rate performance of lithium-ion batteries (LIBs). Currently, there is a lack of descriptors to rationally guide the regional electrode design. Here, we propose two descriptors, the time differential of the average state of lithium (SoL) and the span of SoL in individual particles, to identify the rate performance constraints across the electrode depth. 3D microstructure-based electrochemical simulations are performed on a homogeneous electrode, and the predictability of the microstructure-based model is verified with the experimental measurement on a LiNi1/3Mn1/3Co1/3O2 electrode. At electrode level, the descriptors divide the electrode into four regions, namely, a solid-state transport (SST)-controlled region, two mixed SST and liquid-state transport (LST)-controlled regions (SST-dominant and LST-dominant, respectively), and an LST-controlled region. Based on these insights, dual-gradient electrodes are designed with smaller particles in the SST-controlled region and graded porosity increasing from current collector to the separator. Results show that the optimized dual-gradient electrode has significantly more excellent LST capability compared to the homogeneous electrode, thus improving the utilization of particles near the collector. As a result, the capacity performance of the optimized dual-gradient electrode increases by 39% at 5C without sacrificing the gravimetric energy density. Full article
(This article belongs to the Special Issue Materials Design for Electrochemical Energy Storage)
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