Mastering Ion Transport at the Microscale in Solid Electrolytes for Solid-State Batteries

Lead Research Organisation: Newcastle University


The quest for improved energy storage is currently one of the most important scientific challenges. The UK is investing heavily in energy storage and renewable energy technologies and is committed to reducing its CO2 emissions by replacing the majority of its electricity generating capacity over the next few decades. Building better batteries is key to the use of electricity in a low-carbon future and for the exploitation of current and next-generation technologies. Current Li-ion batteries based on liquid electrolytes cannot meet the requirements of future applications. The creation of safer, cheaper, recyclable and higher energy density batteries is therefore essential for the electrification of transport and grid-scale storage of energy from renewable resources. This EPSRC New Investigator Award will develop transformative methods that will deliver solutions to these societally and industrially critical problems.

Solid-state Li-ion batteries are a rapidly emerging technology with the potential to revolutionise energy storage. This technology utilises solid electrolytes instead of the flammable liquid electrolytes found in current Li-ion batteries. The solid-state architecture has the potential to significantly increase both the safety and energy density of next-generation batteries. Their performance is, however, currently limited by a number of underlying challenges, including the presence of highly resistive interfaces and difficulties in controlling the microstructures of the solid electrolytes that these batteries are built around. These challenges greatly hinder Li-ion transport and are therefore highly detrimental to the operation of the battery.

To address these pertinent issues, the team will develop and apply state-of-the-art computational and experimental techniques to provide a fundamental understanding of ion transport at the microscale of solid electrolytes for solid-state batteries. Such an understanding will allow for the design of solid electrolyte microstructures that promote Li-ion transport instead of restricting it. The insights obtained for solid-state batteries in this project will also have direct implications for other battery and energy technologies where the microstructure and solid-solid interfaces again play crucial roles in determining their performance.


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Description PhD studentship
Amount £65,000 (GBP)
Organisation Newcastle University 
Sector Academic/University
Country United Kingdom
Start 03/2021 
End 04/2024
Description Partnership with Oak Ridge National Laboratory (US) 
Organisation Oak Ridge National Laboratory
Country United States 
Sector Public 
PI Contribution This is a computational-experimental partnership between my team and the team of Dr. Miaofang Chi at Oak Ridge National Laboratory. We have had a number of kick-off meetings with Dr. Chi and progress is now being made in understanding the role of grain boundaries at the atomic scale in solid electrolytes for solid-state batteries. Our contribution is the computational aspect of the project, which involves confirming preliminary structures sent from Dr. Chi and predicting new ones using computational methods such as density functional theory.
Collaborator Contribution Dr Chi's contributions have been more limited by COVID than our own. Nevertheless, her team is now making important progress in carrying out the experimental characterisation of various solid electrolyte materials.
Impact Publications are anticipated later in the project.
Start Year 2021
Description Partnership with Stanford University (US) 
Organisation Stanford University
Country United States 
Sector Academic/University 
PI Contribution This is an experimental-computational project between my group and the groups of Profs. Aaron Lindenberg and Will Chueh at Stanford to develop THz-driven diffusion models of solid electrolytes for batteries. This has already been a very productive partnership with one manuscript under review and another almost ready for submission. Our role is to carry out classical molecular dynamics simulations to help predict and understand the experimental outputs.
Collaborator Contribution The teams of Profs. Chueh and Lindenberg are responsible for the synthesis and characterisation of the materials.
Impact This has already been a very productive partnership with one manuscript under review and another almost ready for submission.
Start Year 2021
Description Partnership with TU Delft (Netherlands) 
Organisation Delft University of Technology (TU Delft)
Country Netherlands 
Sector Academic/University 
PI Contribution This is a partnership between our group and the group of Prof. Marnix Wagemaker. We are carrying out computational simulations of halide solid electrolytes and how their properties are influenced by their interfaces.
Collaborator Contribution Prof. Wagemaker and his team are carrying out the synthesis and characterisation aspects of the project.
Impact This partnership is still new but is expected to lead publications in future. A member of Prof. Wagemaker's group is currently undertaking a 'virtual' secondment with us (see secondments section for further details).
Start Year 2021
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
Description School visits (Newcastle) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Schools
Results and Impact A PhD student in our group, Ana, who is directly funded as a result of this award, is a particularly passionate advocate of public engagement. She has worked with others at Newcastle University to deliver presentations and workshops for local school students on several occasions. At least one these events was focused on how batteries work and the research she is carrying out in the group. Future plans for more activities are currently ongoing.
Year(s) Of Engagement Activity 2021
Description Working groups 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Industry/Business
Results and Impact I am part of several working groups, including the Newcastle University Battery Working Group, the North East Battery Alliance and the Low-carbon Battery Materials Interest Group. As part of these groups, we have organised a number of workshops with local and national companies interested net-zero activities. Many events are also planned for the forthcoming year. Future interactions with the recently opened Faraday Institution North East Office and Britishvolt are also being planned.
Year(s) Of Engagement Activity 2021,2022