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Computational Studies of Novel Cathode Materials for Li Ion Batteries

  • Full or part time
  • Application Deadline
    Thursday, April 30, 2020
  • Funded PhD Project (Students Worldwide)
    Funded PhD Project (Students Worldwide)

Project Description

With the growing use of portable electronics and the environmental drive to electrification of transport, the search for lithium ion batteries with improved performance is an exciting and topical area of research. Much of this research is focussed on the discovery of novel materials with the properties necessary to overcome the current shortcomings in lithium ion battery technology.

The successful applicant for this studentship will apply periodic density functional theory calculations to a range of new compounds being investigated as potential new cathode materials for the next generation of Li ion batteries. These will include transition metal oxy-fluorides [1, 2] and materials exhibiting significant anion redox [3, 4]. The electronic structure calculations performed in the project will lead to new understanding at the atomic level of the redox and intercalation mechanisms which enable these materials to function as cathodes. Simulations of Raman and NMR spectra will also be performed to aid assignment of experimental spectra.

The studentship is part of the CAT-MAT programme of research funded by the Faraday Institution ( focussing on the development of “Next Generation Li-ion Cathode Materials”. The student will work alongside experimental post-doctoral researchers at the University of Liverpool, with both computational and experimental results used to advance our understanding of the materials chemistry underlying the electrochemical performance of novel cathode materials.

Supervision: The studentship will be supervised by Dr Matthew Dyer, a lecturer in the Department of Chemistry. His research interests lie in the field of computational materials chemistry and he has recent experience in the computational investigations of novel cathode materials [5].

Training: The Faraday Institution are providing a budget of £1,000 per annum for training purposes. This will fund attendance at workshops and summer schools in the area of battery chemistry and electronic structure calculations. The University of Liverpool will provide opportunities to attend courses in crystallography and computer programming. During the course of the PhD the student will be supported in developing their skills in scientific writing and communication.

Qualifications: Applications are welcomed from students with a 2:1 or higher Masters level degree in Chemistry or Physics. Applications with some of the skills directly relevant to the project outlined above will be preferred. For overseas applicants an IELTS score of at least 6.5 overall with a minimum of 6.0 in each component is required.

Applications: Applications can be made at any time and will be considered when they are received. Informal enquiries should be made to Dr Matthew Dyer (). For more details regarding application, please see

Funding Notes

Funding from the University of Liverpool is available for 3.5 years (the 2019/2020 stipend is £15,009). In addition the Faraday Institution will provide a budget of £4,000 per annum for research costs. Fees will be fully paid for UK and EU citizens, but other overseas students will be required to pay top up fees of approximately £18,000 per year.


[1] R A House, L Jin, U Maitra, K Tsuruta, J W Somerville, D P Förstermann, F Massel, L Duda, M R Roberts, & P G Bruce, “Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox” Energy Environ. Sci., 11 (2018) 926–932
[2] J Lee, D A Kitchaev, D-H Kwon, C-W Lee, J K Papp, Y-S Liu, Z Lun, R J Clément, T Shi, B D McCloskey, J Guo, M Balasubramanian & G Ceder, “Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials”, Nature 556 (2018) 185–190
[3] M Saubanère, E McCalla, J-M Tarascon, M-L Doublet, “The Intriguing Question of Anionic Redox in High-Energy Density Cathodes for Li-Ion Batteries”, Energy Environ. Sci., 9 (2016) 984– 991
[4] D-H Seo, J Lee, A Urban, R Malik, S Kang, G Ceder, “The Structural and Chemical Origin of the Oxygen Redox Activity in Layered and Cation-Disordered Li-Excess Cathode Materials”, Nat. Chem. 8 (2016) 692– 697
[5] Z N Taylor, A J Perez, J A Coca-Clemente, F Braga, N E Drewett, M J Pitcher, W J Thomas, M S Dyer, C Collins, M Zanella, T Johnson, S Day, C Tang, V R Dhanak, J B Claridge, L J Hardwick, & M J Rosseinsky, “Stabilization of O–O Bonds by d0 Cations in Li4+xNi1-xWO6 (0 = x = 0.25) Rock Salt Oxides as the Origin of Large Voltage Hysteresis”, J. Amer. Chem. Soc. 141 (2019) 7333–7346

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