Periodic Reporting for period 1 - UltraBat (CAPTURING ULTRAFAST ELECTRON AND ION DYNAMICS IN BATTERIES)
Período documentado: 2023-09-01 hasta 2025-02-28
Batteries are attractive candidates for lightweight, high capacity, mobile energy storage solutions. Despite decades of research, a persistent fundamental knowledge gap prevents batteries from fulfilling their potential, because the atomistic mechanisms of charge and ion transfer across interfaces in batteries remain largely unexplored by experimental techniques. When charges move, the local arrangement of atoms changes in response to the new electronic configuration. How these changes occur has a significant impact on how efficiently and how far the charges can move, yet the time and length scales are still poorly understood. Conventional experimental probes used in battery research cannot provide the needed combination of ultrafast time and atomic length scale resolution, nor sensitivity to changes in electronic configuration around specific atomic species. Hence, it is currently challenging to unravel the dynamic rearrangement of atoms and ions which accompany electron transfer, and in turn govern the charge transfer processes. A fundamental challenge to probing these time scales that UltraBat will address is how to trigger charge carrier dynamics on ultrafast timescales, allowing the materials to be probed on the fundamental timescales of electron and ion motion.
UltraBat will close this knowledge gap by pushing further the latest development of ultra-bright and ultra-fast X-ray Free Electron Laser (XFEL) scattering and spectroscopy techniques together with ultrafast visible, IR, THz and Raman spectroscopy to study charge transfer between different redox centres in Li-rich layered intercalation compounds and at the solid/liquid interface. Advances in NMR spectroscopy will reveal local ordering and lithium interfacial dynamics on the nanometer scale. Coupled with predictions of experimental observables from a new framework for atomic-scale simulations of the electrochemical interface and transport mechanisms, we will reveal phenomena driving diffusion of ions in complex electrode materials. This will provide the insight required for transformational approaches to control the redox reactions (e.g. electron transfer) that are common to many energy-related processes, including batteries, photovoltaics, and water-splitting systems.
UltraBat will close this knowledge gap by pushing further the latest development of ultra-bright and ultra-fast X-ray Free Electron Laser (XFEL) scattering and spectroscopy techniques together with ultrafast visible, IR, THz and Raman spectroscopy to study charge transfer between different redox centres in Li-rich layered intercalation compounds and at the solid/liquid interface. Advances in NMR spectroscopy will reveal local ordering and lithium interfacial dynamics on the nanometer scale. Coupled with predictions of experimental observables from a new framework for atomic-scale simulations of the electrochemical interface and transport mechanisms, we will reveal phenomena driving diffusion of ions in complex electrode materials. This will provide the insight required for transformational approaches to control the redox reactions (e.g. electron transfer) that are common to many energy-related processes, including batteries, photovoltaics, and water-splitting systems.
During the first reporting period, UltraBat has made significant strides in several key areas:
Synthesis of Nanoparticles and Thin Films: The project successfully synthesized nanoparticles and thin films of lithium-rich materials, which are crucial for studying electron transfer dynamics. These materials were prepared using advanced techniques such as molten-salt synthesis and pulsed laser deposition
Development of Computational Workflows: A computational workflow was developed to automate the study of transport mechanisms at the electrode/electrolyte interface. This workflow is essential for understanding the complex interactions that occur during battery operation
Optically Triggered Charge Carrier Dynamics: The project observed optically triggered charge carrier dynamics via ultrafast reflectance measurements with nm spatial resolution. This achievement is a significant step towards understanding how light can trigger charge carrier dynamics in battery materials
Plan for Dissemination and Exploitation: A comprehensive plan for dissemination and exploitation, including communication activities, was developed. This plan ensures that the project's findings are effectively communicated to both the scientific community and the general public.
Synthesis of Nanoparticles and Thin Films: The project successfully synthesized nanoparticles and thin films of lithium-rich materials, which are crucial for studying electron transfer dynamics. These materials were prepared using advanced techniques such as molten-salt synthesis and pulsed laser deposition
Development of Computational Workflows: A computational workflow was developed to automate the study of transport mechanisms at the electrode/electrolyte interface. This workflow is essential for understanding the complex interactions that occur during battery operation
Optically Triggered Charge Carrier Dynamics: The project observed optically triggered charge carrier dynamics via ultrafast reflectance measurements with nm spatial resolution. This achievement is a significant step towards understanding how light can trigger charge carrier dynamics in battery materials
Plan for Dissemination and Exploitation: A comprehensive plan for dissemination and exploitation, including communication activities, was developed. This plan ensures that the project's findings are effectively communicated to both the scientific community and the general public.
UltraBat has achieved several results that go beyond the current state of the art:
Ultrafast Optical Spectroscopy Techniques: The project developed new ultrafast optical spectroscopy techniques to study electron and ion dynamics in battery materials. These techniques provide unprecedented temporal and spectral resolution, allowing researchers to observe processes that occur on the femtosecond to picosecond timescales.
X-ray Free Electron Laser (XFEL) Experiments: UltraBat conducted pioneering XFEL experiments to probe ultrafast dynamics in battery materials, with a specific focus on cathode materials. These experiments provide detailed insights into the structural and electronic changes that occur during battery operation and are complementary to the optical, IR, THz and Raman spectroscopy measurements, providing deeper insight into the material dynamics.
Atomistic Simulations: The project employed advanced atomistic simulations to study the Jahn-Teller effect and polaron dynamics in lithium manganese oxide (LMO). These simulations provide a deeper understanding of the fundamental processes that govern battery performance.
Ultrafast Optical Spectroscopy Techniques: The project developed new ultrafast optical spectroscopy techniques to study electron and ion dynamics in battery materials. These techniques provide unprecedented temporal and spectral resolution, allowing researchers to observe processes that occur on the femtosecond to picosecond timescales.
X-ray Free Electron Laser (XFEL) Experiments: UltraBat conducted pioneering XFEL experiments to probe ultrafast dynamics in battery materials, with a specific focus on cathode materials. These experiments provide detailed insights into the structural and electronic changes that occur during battery operation and are complementary to the optical, IR, THz and Raman spectroscopy measurements, providing deeper insight into the material dynamics.
Atomistic Simulations: The project employed advanced atomistic simulations to study the Jahn-Teller effect and polaron dynamics in lithium manganese oxide (LMO). These simulations provide a deeper understanding of the fundamental processes that govern battery performance.