Amplifying Ion Transport at the Interfaces of Solid-State Batteries
Lead Research Organisation:
Newcastle University
Department Name: Sch of Natural & Environmental Sciences
Abstract
Building better batteries is one of the major scientific and societal challenges of the 21st century. However, incremental improvements to current batteries cannot meet the requirements necessary for Europe to reach its net-zero goals by 2050. Next-generation batteries are therefore essential for the transformational improvements in performance required for the electrification of transport and grid-scale storage of energy from renewable resources. Nevertheless, the full potential of such batteries is severely hindered by numerous underlying challenges, many of which centre on the ion transport and interfaces in their constituent materials.
Building upon my expertise and proven track record in the atomistic simulation of materials and connecting such simulations to the macroscale, AMPed will revolutionise the understanding and design of the ion transport and interfaces within solid-state battery architectures. AMPed will utilise state-of-the-art classical, quantum mechanical, structure prediction and machine learning approaches to develop battery materials with improved performance, stability and sustainability by achieving the following four key objectives:
(1) Establish a new time-domain paradigm for understanding ion transport in solid electrolytes
(2) Explore nanostructured solid electrolytes for optimised performance
(3) Mitigate resistance and instability at heterointerfaces in solid-state batteries
(4) Drive transition to sustainable solid-state sodium batteries
These novel and exploratory models will be experimentally validated in partnership with my close network of interdisciplinary experts in battery materials and devices. AMPed will provide transformative opportunities for the design of energy materials and push the boundaries of computational energy materials design, thereby advancing the excellence of energy research in Europe and further consolidating my research at the frontier of computational materials science.
Building upon my expertise and proven track record in the atomistic simulation of materials and connecting such simulations to the macroscale, AMPed will revolutionise the understanding and design of the ion transport and interfaces within solid-state battery architectures. AMPed will utilise state-of-the-art classical, quantum mechanical, structure prediction and machine learning approaches to develop battery materials with improved performance, stability and sustainability by achieving the following four key objectives:
(1) Establish a new time-domain paradigm for understanding ion transport in solid electrolytes
(2) Explore nanostructured solid electrolytes for optimised performance
(3) Mitigate resistance and instability at heterointerfaces in solid-state batteries
(4) Drive transition to sustainable solid-state sodium batteries
These novel and exploratory models will be experimentally validated in partnership with my close network of interdisciplinary experts in battery materials and devices. AMPed will provide transformative opportunities for the design of energy materials and push the boundaries of computational energy materials design, thereby advancing the excellence of energy research in Europe and further consolidating my research at the frontier of computational materials science.
Publications
Dutra A
(2024)
Influence of Surfaces on Ion Transport and Stability in Antiperovskite Solid Electrolytes at the Atomic Scale
in ACS Materials Letters
Lavrinenko AK
(2024)
Optimizing ionic transport in argyrodites: a unified view on the role of sulfur/halide distribution and local environments.
in Journal of materials chemistry. A
Mao X
(2025)
Optimizing Li-Ion Transport in LaCl 3- x Br x Solid Electrolytes Through Anion Mixing
in EcoMat
| Description | Partnership with Western University (Canada) |
| Organisation | Western University |
| Country | Canada |
| Sector | Academic/University |
| PI Contribution | This is an ongoing computational-experimental partnership between my team and the team of Prof. Xueliang Sun at Western University. Our role is the computational aspects, which have been made possible by this EPSRC grant. We are investigating the role of microstructure in state-of-the-art halide solid electrolytes for solid-state batteries using atomistic simulations, including density functional theory and molecular dynamics. This has already been a very fruitful partnership with two manuscripts currently being prepared for publication this or next year. |
| Collaborator Contribution | Prof. Sun's team has carried out a wide variety of synthesis and characterisation activities to support the partnership. These include, but are not limited to, synthesis of halide solid electrolytes using new synthetic routes based on mechanochemistry and hydrothermal approaches, electrochemical performance testing, standard and synchrotron X-ray diffraction, scanning electron microscopy and X-ray tomography. |
| Impact | As noted above, we are currently in the process of preparing two manuscripts for publishing in leading materials science journals. This partnership has only been going for less than one year but is expected to go beyond the duration of this grant and provide significant impact. |
| Start Year | 2021 |