Periodic Reporting for period 1 - RotoLyte (Designing molecular rotations in solid electrolytes for high-performance batteries)
Reporting period: 2022-10-15 to 2024-10-14
The transition to a green and sustainable future relies heavily on advanced energy storage and conversion technologies, such as batteries, supercapacitors, and fuel cells. At the heart of these technologies are electrolytes—materials through which ions move. Liquid electrolytes, used in current state-of-the-art devices like lithium-ion batteries, offer high ionic mobility but come with significant drawbacks including toxicity, flammability, and limited safety. Solid electrolytes promise better safety, but their ionic conductivities are often too low for practical applications. There is a growing need for new materials that combine the best of both worlds—high ion mobility with enhanced safety.
Project RotoLyte aims to tackle this challenge by exploring the unique properties of plastic crystals, a class of materials with both solid-like and liquid-like characteristics. Specifically, these materials feature rotationally mobile polyanions that allow for the fast movement of Li+ or Na+ ions, while maintaining the safety and stability advantages of solid-state electrolytes. This duality could make plastic crystals ideal candidates for next-generation solid-state batteries, offering high performance, safety, and operational flexibility.
The overarching goal of RotoLyte is to understand the fundamental mechanisms behind ionic conductivity in plastic crystals and to leverage this knowledge to design more efficient and stable solid electrolytes. The project is divided into three main objectives:
1. Developing new methodologies to study these complex materials.
2. Identifying the structural and dynamic factors that govern plastic crystalline behavior.
3. Demonstrating the practical application of these materials in electrochemical devices, such as high-performance batteries.
By addressing key knowledge gaps in this emerging field, RotoLyte is expected to pave the way for breakthroughs in energy storage technologies, contributing to the European Green Deal's mission of "Climate-neutral and Smart Cities." The development of high-performance, safe batteries could facilitate energy storage solutions that are crucial for integrating renewable energy sources, thus supporting the EU's strategic objectives of decarbonization and energy independence.
Project RotoLyte aims to tackle this challenge by exploring the unique properties of plastic crystals, a class of materials with both solid-like and liquid-like characteristics. Specifically, these materials feature rotationally mobile polyanions that allow for the fast movement of Li+ or Na+ ions, while maintaining the safety and stability advantages of solid-state electrolytes. This duality could make plastic crystals ideal candidates for next-generation solid-state batteries, offering high performance, safety, and operational flexibility.
The overarching goal of RotoLyte is to understand the fundamental mechanisms behind ionic conductivity in plastic crystals and to leverage this knowledge to design more efficient and stable solid electrolytes. The project is divided into three main objectives:
1. Developing new methodologies to study these complex materials.
2. Identifying the structural and dynamic factors that govern plastic crystalline behavior.
3. Demonstrating the practical application of these materials in electrochemical devices, such as high-performance batteries.
By addressing key knowledge gaps in this emerging field, RotoLyte is expected to pave the way for breakthroughs in energy storage technologies, contributing to the European Green Deal's mission of "Climate-neutral and Smart Cities." The development of high-performance, safe batteries could facilitate energy storage solutions that are crucial for integrating renewable energy sources, thus supporting the EU's strategic objectives of decarbonization and energy independence.
Development of Methods for Studying Ion Conductors
One of the main goals was to develop and adapt methods to study plastic crystals. Three approaches were initially considered: advanced diffraction techniques (which use X-rays or neutrons to map out atomic structures), nuclear magnetic resonance (NMR, which reveals how atoms move), and computer simulations using density functional theory (DFT). While each method provided useful insights, the most successful and practical approach turned out to be molecular dynamics (MD) simulations, which are computer models that track how atoms and molecules move over time.
Through these simulations, we were able to:
• Study how certain molecules (with a tetrahedral shape) inside the materials orient themselves.
• Measure how fast these molecules rotate and how quickly the ions move through the material, which is crucial for understanding their ability to conduct electricity.
These simulations were repeated at different temperatures, allowing us to create a reliable method for investigating both the structure and movement of ions in these materials. While we also tried using diffraction and NMR techniques, these methods were less consistent, so the project focused on MD simulations, which are more versatile and provide robust results.
Main achievement: We developed a reliable, computer-based method for studying plastic crystalline electrolytes, a class of materials that could play a key role in future energy storage technologies.
Understanding the Behavior of Plastic Crystal Materials
Using the methods developed, we studied three key materials: Na3PS4, Na3PO4, and Li2SO4. These materials were chosen because they share similar chemical structures, making them good candidates for comparison. The goal was to understand their internal structures and how their ions move, which is essential for improving their performance as conductors.
Through the simulations, we discovered:
• The molecules inside these materials don’t move randomly, as previously thought. Instead, they have specific orientations, which are different for each material.
• The speed at which these molecules rotate, and the speed at which the ions move, changes depending on the material’s chemical makeup.
• Surprisingly, there was no simple connection between the movement of the ions and the rotation of the molecules. This was unexpected, as earlier theories suggested there would be a direct link between the two.
These findings showed that each material behaves differently, and understanding these differences is key to unlocking their full potential as ion conductors. It also highlighted that there’s more complexity in the way these materials work than previously believed.
Main achievement: We gained new insights into how these materials work on a molecular level, discovering that their internal dynamics are more complex than expected, which opens the door for further research to optimize their performance.
One of the main goals was to develop and adapt methods to study plastic crystals. Three approaches were initially considered: advanced diffraction techniques (which use X-rays or neutrons to map out atomic structures), nuclear magnetic resonance (NMR, which reveals how atoms move), and computer simulations using density functional theory (DFT). While each method provided useful insights, the most successful and practical approach turned out to be molecular dynamics (MD) simulations, which are computer models that track how atoms and molecules move over time.
Through these simulations, we were able to:
• Study how certain molecules (with a tetrahedral shape) inside the materials orient themselves.
• Measure how fast these molecules rotate and how quickly the ions move through the material, which is crucial for understanding their ability to conduct electricity.
These simulations were repeated at different temperatures, allowing us to create a reliable method for investigating both the structure and movement of ions in these materials. While we also tried using diffraction and NMR techniques, these methods were less consistent, so the project focused on MD simulations, which are more versatile and provide robust results.
Main achievement: We developed a reliable, computer-based method for studying plastic crystalline electrolytes, a class of materials that could play a key role in future energy storage technologies.
Understanding the Behavior of Plastic Crystal Materials
Using the methods developed, we studied three key materials: Na3PS4, Na3PO4, and Li2SO4. These materials were chosen because they share similar chemical structures, making them good candidates for comparison. The goal was to understand their internal structures and how their ions move, which is essential for improving their performance as conductors.
Through the simulations, we discovered:
• The molecules inside these materials don’t move randomly, as previously thought. Instead, they have specific orientations, which are different for each material.
• The speed at which these molecules rotate, and the speed at which the ions move, changes depending on the material’s chemical makeup.
• Surprisingly, there was no simple connection between the movement of the ions and the rotation of the molecules. This was unexpected, as earlier theories suggested there would be a direct link between the two.
These findings showed that each material behaves differently, and understanding these differences is key to unlocking their full potential as ion conductors. It also highlighted that there’s more complexity in the way these materials work than previously believed.
Main achievement: We gained new insights into how these materials work on a molecular level, discovering that their internal dynamics are more complex than expected, which opens the door for further research to optimize their performance.
This project achieved significant breakthroughs in the study of mesophasic ion conductors, advancing the understanding and development of materials for next-generation energy storage technologies like solid-state batteries.
1. Advanced Computational Framework
A key achievement was the development of a robust molecular dynamics (MD) simulation workflow. This framework enables detailed analysis of both the structure and ion dynamics in various materials under different conditions, providing a predictive tool for identifying promising new materials before experimental testing. It accelerates discovery and lowers costs.
Future Needs: Further research to expand the workflow’s application, enhanced access to high-performance computing, and partnerships between experimentalists and computationalists.
2. New Insights into Ion Dynamics
The project uncovered complex relationships between anion rotation and cation movement, challenging previous assumptions. This refined understanding is crucial for designing more efficient materials for energy storage.
Future Needs: Further research to refine models and test these materials in real-world devices, as well as securing intellectual property for novel methods and materials.
3. Comparative Study of Key Materials
The researcher conducted a comparative study of Na3PS4, Na3PO4, and Li2SO4, revealing that structural and chemical differences strongly affect ion conduction behavior. This knowledge can guide the design of new materials with optimized properties for solid-state batteries.
Future Needs: Further study of other materials, specialized experimental validation, and industry collaboration to commercialize promising discoveries.
These advancements hold promise for transforming energy storage technologies, with proper support ensuring future success.
1. Advanced Computational Framework
A key achievement was the development of a robust molecular dynamics (MD) simulation workflow. This framework enables detailed analysis of both the structure and ion dynamics in various materials under different conditions, providing a predictive tool for identifying promising new materials before experimental testing. It accelerates discovery and lowers costs.
Future Needs: Further research to expand the workflow’s application, enhanced access to high-performance computing, and partnerships between experimentalists and computationalists.
2. New Insights into Ion Dynamics
The project uncovered complex relationships between anion rotation and cation movement, challenging previous assumptions. This refined understanding is crucial for designing more efficient materials for energy storage.
Future Needs: Further research to refine models and test these materials in real-world devices, as well as securing intellectual property for novel methods and materials.
3. Comparative Study of Key Materials
The researcher conducted a comparative study of Na3PS4, Na3PO4, and Li2SO4, revealing that structural and chemical differences strongly affect ion conduction behavior. This knowledge can guide the design of new materials with optimized properties for solid-state batteries.
Future Needs: Further study of other materials, specialized experimental validation, and industry collaboration to commercialize promising discoveries.
These advancements hold promise for transforming energy storage technologies, with proper support ensuring future success.