Special Issue "Rechargeable Batteries Studied Using Advanced Spectroscopic and Computational Techniques"

A special issue of Condensed Matter (ISSN 2410-3896). This special issue belongs to the section "Condensed Matter Theory".

Deadline for manuscript submissions: closed (16 May 2021) | Viewed by 28896

Special Issue Editors

Dr. Jan Kuriplach
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Guest Editor
Department of Low Temperature Physics, Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic
Interests: condensed matter theory; computational physics; positron condensed matter physics; hyperfine interactions
Special Issues, Collections and Topics in MDPI journals
Dr. Rolando Saniz
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Guest Editor
Department of Physics, University of Antwerp, Antwerp, Belgium
Interests: condensed matter theory; computational materials science; superconductivity; positron spectroscopy
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Bernardo Barbiellini
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Guest Editor
Department of Mathematics and Physics, Lappeenranta University of Technology, Lappeenranta, Finland
Interests: theoretical physics; density functional theory; computational materials science; X-ray spectroscopy; positron spectroscopy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

A complete understanding of the principles and mechanisms underlying the functioning of rechargeable batteries has not been reached, in spite of several decades of research. The present Special Issue topic, on modern spectroscopy techniques and first principles computations applied to rechearchable batteries, will help unravel relationships between key battery characteristics and the nature of the electronic orbitals involved in intercalation reactions. The issue aims at providing fundamental insight into how batteries work, as well as validating standard diagnostics and characterization techniques, which mostly probe the average behavior of the battery as a whole. We expect that the findings presented in this special issue will facilitate better battery designs and better power management concepts towards alleviating battery aging, as well as a deeper understanding of underlying physical principles. For example, one of the main challenges in the development of large-scale batteries is to monitor inhomogeneous positive ion distribution in the electrodes. Improved uniformity lowers the damaging mechanical stress on the electrodes and improves battery cyclability. These and other important issues can be studied with spectroscopy, and computational modeling and simulations.

Sincerely yours,

Prof. Bernardo Barbiellini
Dr. Jan Kuriplach
Dr. Rolando Saniz
Guest Editors

Manuscript Submission Information

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Keywords

  • Li-ion Battery
  • Na-ion Battery
  • Li-air Battery
  • Spectroscopy Techniques for Batteries
  • First Principles Calculations
  • Cathode Materials
  • Anode Materials
  • Electrolytes
  • Li Diffusion and Intercalation

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Published Papers (12 papers)

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Editorial

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Editorial
Study of Rechargeable Batteries Using Advanced Spectroscopic and Computational Techniques
Condens. Matter 2021, 6(3), 26; https://doi.org/10.3390/condmat6030026 - 25 Jul 2021
Cited by 1 | Viewed by 1070
Abstract
Improving the efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries presents a major challenge. The main problems are essentially capacity loss and limited cyclability. These effects are due to a hierarchy of factors spanning various length and [...] Read more.
Improving the efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries presents a major challenge. The main problems are essentially capacity loss and limited cyclability. These effects are due to a hierarchy of factors spanning various length and time scales, interconnected in a complex manner. As a consequence, and in spite of several decades of research, a proper understanding of the ageing process has remained somewhat elusive. In recent years, however, combinations of advanced spectroscopy techniques and first-principles simulations have been applied with success to tackle this problem. In this Special Issue, we are pleased to present a selection of articles that, by precisely applying these methods, unravel key aspects of the reduction–oxidation reaction and intercalation processes. Furthermore, the approaches presented provide improvements to standard diagnostic and characterisation techniques, enabling the detection of possible Li-ion flow bottlenecks causing the degradation of capacity and cyclability. Full article

Research

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Article
Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries
Condens. Matter 2021, 6(2), 22; https://doi.org/10.3390/condmat6020022 - 16 Jun 2021
Cited by 4 | Viewed by 1310
Abstract
We discuss the characteristic factors that determine the electrochemical potentials in a metal-organic framework used as cathode for Li-ion batteries via density functional theory-based simulations. Our focus is on MIL-101(Fe) cathode material. Our study gives insight into the role of local atomic environment [...] Read more.
We discuss the characteristic factors that determine the electrochemical potentials in a metal-organic framework used as cathode for Li-ion batteries via density functional theory-based simulations. Our focus is on MIL-101(Fe) cathode material. Our study gives insight into the role of local atomic environment and structural deformations in generating electrochemical potential. Full article
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Article
Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries
Condens. Matter 2020, 5(2), 39; https://doi.org/10.3390/condmat5020039 - 06 Jun 2020
Cited by 2 | Viewed by 2364
Abstract
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na 3 Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing [...] Read more.
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na 3 Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating electronic structure of Na 3 Bi and other topological materials. In particular, the strongly-constrained-and-appropriately-normed (SCAN) meta-generalized-gradient-approximation (meta-GGA) has shown significant improvement over the widely used generalized-gradient-approximation (GGA) scheme in capturing energetic, structural, and electronic properties of many classes of materials. Here, we discuss the electronic structure of Na 3 Bi within the SCAN framework and show that the resulting Fermi velocities and s-band shift around the Γ point are in better agreement with experiments than the corresponding GGA predictions. SCAN yields a purely spin-orbit-coupling (SOC) driven Dirac semimetal state in Na 3 Bi in contrast with the earlier GGA results. Our analysis reveals the presence of a topological phase transition from the Dirac semimetal to a trivial band insulator phase in Na 3 Bi x Sb 1 x alloys as the strength of the SOC varies with Sb content, and gives insight into the role of the SOC in modulating conduction properties of Na 3 Bi. Full article
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Article
Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions
Condens. Matter 2020, 5(1), 19; https://doi.org/10.3390/condmat5010019 - 18 Mar 2020
Cited by 7 | Viewed by 1928
Abstract
The structure of nanoparticles has been difficult to determine accurately because the traditional structure methods rely on large monocrystals. Here, we discuss the structure of nanoparticles based on real-space modeling of the pair distribution function obtained by a Fourier transformation of the high-energy [...] Read more.
The structure of nanoparticles has been difficult to determine accurately because the traditional structure methods rely on large monocrystals. Here, we discuss the structure of nanoparticles based on real-space modeling of the pair distribution function obtained by a Fourier transformation of the high-energy X-ray scattering structure factor. In particular, we consider X-ray scattering data taken from colloidal manganese oxide nanoparticles used in Lithium-ion batteries, air-purification, and biomedical systems, which are known to exist in various nanometer-sized polymorphs. Insight is thus obtained into characterizing the structural relaxation of the MnO6 octahedra, which are the key building blocks of oxide nanoparticles, important in many technologies. Full article
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Article
Mössbauer Spectroscopy of Triphylite (LiFePO4) at Low Temperatures
Condens. Matter 2019, 4(4), 86; https://doi.org/10.3390/condmat4040086 - 18 Oct 2019
Cited by 5 | Viewed by 1361
Abstract
Low temperature magnetic ordering in the LiFePO 4 compound is investigated experimentally using Mössbauer spectroscopy and theoretically via first principles calculations. The evaluation of experiment carried out on a powder sample is compatible with an antiferromagnetic order of Fe ion magnetic moments. When [...] Read more.
Low temperature magnetic ordering in the LiFePO 4 compound is investigated experimentally using Mössbauer spectroscopy and theoretically via first principles calculations. The evaluation of experiment carried out on a powder sample is compatible with an antiferromagnetic order of Fe ion magnetic moments. When an external magnetic field is applied, Fe magnetic moments start to deviate slightly from the [010] easy magnetization direction. These findings are confirmed by means of first principles calculations, which also suggest the magnitude of single ion magnetic anisotropy and orbital and spin-dipolar contributions to the magnetic hyperfine field, which is eventually in a good agreement with the experiment. Diffraction and magnetic measurements complement the study. Full article
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Article
First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4
Condens. Matter 2019, 4(3), 80; https://doi.org/10.3390/condmat4030080 - 03 Sep 2019
Cited by 7 | Viewed by 1343
Abstract
Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The [...] Read more.
Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study. Full article
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Article
High-Energy X-Ray Compton Scattering Imaging of 18650-Type Lithium-Ion Battery Cell
Condens. Matter 2019, 4(3), 66; https://doi.org/10.3390/condmat4030066 - 11 Jul 2019
Cited by 8 | Viewed by 2436
Abstract
High-energy synchrotron X-ray Compton scattering imaging was applied to a commercial 18650-type cell, which is a cylindrical lithium-ion battery in wide current use. By measuring the Compton scattering X-ray energy spectrum non-destructively, the lithiation state in both fresh and aged cells was obtained [...] Read more.
High-energy synchrotron X-ray Compton scattering imaging was applied to a commercial 18650-type cell, which is a cylindrical lithium-ion battery in wide current use. By measuring the Compton scattering X-ray energy spectrum non-destructively, the lithiation state in both fresh and aged cells was obtained from two different regions of the cell, one near the outer casing and the other near the center of the cell. Our technique has the advantage that it can reveal the lithiation state with a micron-scale spatial resolution even in large cells. The present method enables us to monitor the operation of large-scale cells and can thus accelerate the development of advanced lithium-ion batteries. Full article
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Article
Understanding Phase Stability of Metallic 1T-MoS2 Anodes for Sodium-Ion Batteries
Condens. Matter 2019, 4(2), 53; https://doi.org/10.3390/condmat4020053 - 10 Jun 2019
Cited by 13 | Viewed by 3019
Abstract
We discuss metallic 1T-MoS2 as an anode material for sodium-ion batteries (SIBs). In situ Raman is used to investigate the stability of metallic MoS2 during the charging and discharging processes. Parallel first-principles computations are used to gain insight into the experimental [...] Read more.
We discuss metallic 1T-MoS2 as an anode material for sodium-ion batteries (SIBs). In situ Raman is used to investigate the stability of metallic MoS2 during the charging and discharging processes. Parallel first-principles computations are used to gain insight into the experimental observations, including the measured conductivities and the high capacity of the anode. Full article
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Article
Fingerprint Oxygen Redox Reactions in Batteries through High-Efficiency Mapping of Resonant Inelastic X-ray Scattering
Condens. Matter 2019, 4(1), 5; https://doi.org/10.3390/condmat4010005 - 05 Jan 2019
Cited by 37 | Viewed by 2978
Abstract
Realizing reversible reduction-oxidation (redox) reactions of lattice oxygen in batteries is a promising way to improve the energy and power density. However, conventional oxygen absorption spectroscopy fails to distinguish the critical oxygen chemistry in oxide-based battery electrodes. Therefore, high-efficiency full-range mapping of resonant [...] Read more.
Realizing reversible reduction-oxidation (redox) reactions of lattice oxygen in batteries is a promising way to improve the energy and power density. However, conventional oxygen absorption spectroscopy fails to distinguish the critical oxygen chemistry in oxide-based battery electrodes. Therefore, high-efficiency full-range mapping of resonant inelastic X-ray scattering (mRIXS) has been developed as a reliable probe of oxygen redox reactions. Here, based on mRIXS results collected from a series of Li1.17Ni0.21Co0.08Mn0.54O2 electrodes at different electrochemical states and its comparison with peroxides, we provide a comprehensive analysis of five components observed in the mRIXS results. While all the five components evolve upon electrochemical cycling, only two of them correspond to the critical states associated with oxygen redox reactions. One is a specific feature at 531.0 eV excitation and 523.7 eV emission energy, the other is a low-energy loss feature. We show that both features evolve with electrochemical cycling of Li1.17Ni0.21Co0.08Mn0.54O2 electrodes, and could be used for characterizing oxidized oxygen states in the lattice of battery electrodes. This work provides an important benchmark for a complete assignment of all mRIXS features collected from battery materials, which sets a general foundation for future studies in characterization, analysis, and theoretical calculation for probing and understanding oxygen redox reactions. Full article
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Article
Operando XAFS and XRD Study of a Prussian Blue Analogue Cathode Material: Iron Hexacyanocobaltate
Condens. Matter 2018, 3(4), 36; https://doi.org/10.3390/condmat3040036 - 25 Oct 2018
Cited by 14 | Viewed by 4911
Abstract
The reversible electrochemical lithiation of potassium iron hexacyanocobaltate (FeCo) was studied by operando X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS) assisted by chemometric techniques. In this way, it was possible to follow the system dynamics and retrieve structural and electronic transformations [...] Read more.
The reversible electrochemical lithiation of potassium iron hexacyanocobaltate (FeCo) was studied by operando X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS) assisted by chemometric techniques. In this way, it was possible to follow the system dynamics and retrieve structural and electronic transformations along cycling at both Fe and Co sites. These analyses confirmed that FeCo features iron as the main electroactive site. Even though the release of potassium ions causes a local disorder around the iron site, the material exhibits an excellent structural stability during the alkali ion deinsertion/insertion processes. An independent but interrelated analysis approach offers a good strategy for data treatment and provides a time-resolved picture of the studied system. Full article
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Article
Dependency of the Charge–Discharge Rate on Lithium Reaction Distributions for a Commercial Lithium Coin Cell Visualized by Compton Scattering Imaging
Condens. Matter 2018, 3(3), 27; https://doi.org/10.3390/condmat3030027 - 19 Sep 2018
Cited by 8 | Viewed by 1890
Abstract
In this study, lithium reaction distributions, dependent on the charge–discharge rate, were non-destructively visualized for a commercial lithium-ion battery, using the Compton scattering imaging technique. By comparing lithium reaction distributions obtained at two different charge–discharge speeds, residual lithium ions were detected at the [...] Read more.
In this study, lithium reaction distributions, dependent on the charge–discharge rate, were non-destructively visualized for a commercial lithium-ion battery, using the Compton scattering imaging technique. By comparing lithium reaction distributions obtained at two different charge–discharge speeds, residual lithium ions were detected at the center of the negative electrode in a fully discharged state, at a relatively high-speed discharge rate. Moreover, we confirmed that inhomogeneous reactions were facilitated at a relatively high-speed charge–discharge rate, in both the negative and positive electrodes. A feature of our technique is that it can be applied to commercially used lithium-ion batteries, because it uses high-energy X-rays with high penetration power. Our technique thus opens a novel analyzing pathway for developing advanced batteries. Full article
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Review

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Review
Using In-Situ Laboratory and Synchrotron-Based X-ray Diffraction for Lithium-Ion Batteries Characterization: A Review on Recent Developments
Condens. Matter 2020, 5(4), 75; https://doi.org/10.3390/condmat5040075 - 16 Nov 2020
Cited by 16 | Viewed by 2965
Abstract
Renewable technologies, and in particular the electric vehicle revolution, have generated tremendous pressure for the improvement of lithium ion battery performance. To meet the increasingly high market demand, challenges include improving the energy density, extending cycle life and enhancing safety. In order to [...] Read more.
Renewable technologies, and in particular the electric vehicle revolution, have generated tremendous pressure for the improvement of lithium ion battery performance. To meet the increasingly high market demand, challenges include improving the energy density, extending cycle life and enhancing safety. In order to address these issues, a deep understanding of both the physical and chemical changes of battery materials under working conditions is crucial for linking degradation processes to their origins in material properties and their electrochemical signatures. In situ and operando synchrotron-based X-ray techniques provide powerful tools for battery materials research, allowing a deep understanding of structural evolution, redox processes and transport properties during cycling. In this review, in situ synchrotron-based X-ray diffraction methods are discussed in detail with an emphasis on recent advancements in improving the spatial and temporal resolution. The experimental approaches reviewed here include cell designs and materials, as well as beamline experimental setup details. Finally, future challenges and opportunities for battery technologies are discussed. Full article
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