The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulations

Kozdra, Melania; Brandell, Daniel; Araujo, C. Moyses; Mace, Amber

doi:10.1039/d3cp04617f

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04617f

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The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulations

Melania Kozdra,

Daniel Brandell,

C. Moyses Araujo

et al.

Abstract: Solid-state composite electrolytes have arisen as one of the most promising materials classes for the next-generation Li-ion battery technology. These composites mix ceramic and solid-polymer ion conductors with the aim...

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Cited by 2 publications

References 40 publications

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Boron Surface Treatment of Li₇La₃Zr₂O₁₂ Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Cuevas,

Elbouazzaoui,

Valvo

et al. 2024

ChemSusChem

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Despite being promoted as a superior Li‐ion conductor, lithium lanthanum zirconium oxide (LLZO) still suffers from a number of shortcomings when employed as an active ceramic filler in composite polymer–ceramic solid electrolytes for rechargeable all‐solid‐state lithium metal batteries. One of the main limitations is the detrimental presence of Li2CO3 on the surface of LLZO particles, restricting Li‐ion transport at the polymer–ceramic interfaces. In this work, a facile way to improve this interface is presented, by purposely engineering the LLZO particle surfaces for better compatibility with a PEO:LiTFSI solid polymer electrolyte matrix. It is shown that an surface treatment based on immersing LLZO particles in a boric acid solution can improve the LLZO surface chemistry, resulting in an enhancement in the ionic conductivity and cation transference number of the CPE with 20 wt.% of boron‐treated LLZO particles compared to the analogous CPE with non‐treated LLZO. Ultimately, an improved cycling performance and stability in Li // LiFePO4 cells was also demonstrated for the modified material.

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Boron Surface Treatment of Li₇La₃Zr₂O₁₂ Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Cuevas,

Elbouazzaoui,

Valvo

et al. 2024

ChemSusChem

View full text Add to dashboard Cite

show abstract

Synergistic Enhancement of Mechanical and Electrochemical Properties in Grafted Polymer/Oxide Hybrid Electrolytes

Scharf,

Krude,

Lennartz

et al. 2024

Small

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Lithium metal batteries operated with high voltage cathodes are predestined for the realization of high energy storage systems, where solid polymer electrolytes offer a possibility to improve battery safety. Al2O3_PCL is introduced as promising hybrid electrolyte made from polycaprolactone (PCL) and Al2O3 nanoparticles that can be prepared in a one‐pot synthesis as a random mixture of linear PCL and PCL‐grafted Al2O3. Upon grafting, synergistic effects of mechanical stability and ionic conductivity are achieved. Due to the mechanical stability, manufacture of PCL‐based membranes with a thickness of 50 µm is feasible, yielding an ionic conductivity of 5·10−5 S cm−1 at 60 °C. The membrane exhibits an impressive performance of Li deposition in symmetric Li||Li cells, operating for 1200 h at a constant and low overvoltage of 54 mV and a current density of 0.2 mA cm−2. NMC622 | Al2O3_PCL | Li cells are cycled at rates of up to 1 C, achieving 140 cycles at >80% state of health. The straightforward synthesis and opportunity of upscaling as well as solvent‐free polymerization render the Al2O3_PCL hybrid material as rather safe, potentially sustainable and affordable alternative to conventional polymer‐based electrolytes.

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The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulations

Abstract: Solid-state composite electrolytes have arisen as one of the most promising materials classes for the next-generation Li-ion battery technology. These composites mix ceramic and solid-polymer ion conductors with the aim...

Cited by 2 publications

References 40 publications

Boron Surface Treatment of Li₇La₃Zr₂O₁₂ Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Boron Surface Treatment of Li₇La₃Zr₂O₁₂ Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Synergistic Enhancement of Mechanical and Electrochemical Properties in Grafted Polymer/Oxide Hybrid Electrolytes

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The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulations

Abstract: Solid-state composite electrolytes have arisen as one of the most promising materials classes for the next-generation Li-ion battery technology. These composites mix ceramic and solid-polymer ion conductors with the aim...

Cited by 2 publications

References 40 publications

Boron Surface Treatment of Li7La3Zr2O12 Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Boron Surface Treatment of Li7La3Zr2O12 Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Synergistic Enhancement of Mechanical and Electrochemical Properties in Grafted Polymer/Oxide Hybrid Electrolytes

Contact Info

Product

Resources

About

Boron Surface Treatment of Li₇La₃Zr₂O₁₂ Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications

Boron Surface Treatment of Li₇La₃Zr₂O₁₂ Enabling Solid Composite Electrolytes for Li‐Metal Battery Applications