Rational Design of High-Rate Active Materials for Next Generation Divalent Batteries

Doubling the energy density of high-performance batteries compared to state-of-the art Li-Ion batteries requires radically new approaches. Using divalent chemistries such as Mg, where two electrons pass for each ion, is the most promising approach to developing battery materials that would allow doubling the range of electric vehicles and powering consumer electronics twice as long. Mg-based battery chemistries have enjoyed considerable interest in recent years and substantial progress has been made: Mg metal is a viable high energy density material for the negative electrode and compatible electrolytes have been developed. However, finding suitable intercalation materials for the positive electrode has proven a challenge.

Transition metal oxy-fluorides are an interesting materials class for Mg intercalation compounds. The lower charge of fluoride ions compared to oxide in fluoride-rich regions of the structure will lead to weaker electrostatic interactions and likely higher mobility of Mg ions within the host material. Ideally, fluoride and oxide would form ordered anion structures in structures with a high density of 3d metal cations for charge storage. Ordered structures where fluoride segregates to regions where more electropositive ions reside are common with Ca, Sr and Ba, but less-likely to form with Mg due to a smaller size mismatch between Mg and the transition metal.
You will develop and employ computational materials discovery approaches akin to those used in the Materials Genome project within the US to efficiently scan a wide range of compositions in silico to inform a targeted synthesis and characterisation program. Once promising chemistries have been identified, we will synthesise these and characterise them both in terms of structure and electrochemical behaviour.

You have a strong background in inorganic chemistry and strong interests in computational science. You are familiar with computing languages such as C and/or Fortran, and ideally had previous exposure to Density-Functional-Theory. You have excellent verbal and written communication skills and are interested to work at the interface between theory and experiment.

This PhD project will be funded as part of the UK governments new Industrial Strategy. The scholarship will cover full UK fees and a stipend of between £16k and £18k per year depending on academic qualifications.

If you wish to discuss any details of the project informally, please contact Denis Kramer, Engineering Materials research group, Email: [Email Address Removed], Tel: +44 (0) 2380 59 8410.