The A. J. Morris Group

Computational Modelling for Energy Materials



About

We are a computational materials modelling group in the Materials and Metallurgy Department of the University of Birmingham. We use density-functional theory and other atomistic level modelling techniques to discover new materials for energy applications.
The creation of new materials is both difficult and expensive. It is very difficult to “see” the structure of these materials over the length scales that they work and very expensive to create prototype materials to test. Whilst experimental physics can use x-rays, high energy electrons or neutrons to infer the structure of these materials, this inference is made much more robust when combined with theoretical predictions of the kinds of structures that can be formed. In a computer we use quantum mechanical calculations to simulate the results of these kinds of experiments, helping to understand materials and suggest new materials with the kind of properties desired.










HOT Paper: Charge-compensation mechanisms in Li-rich Li2NiO3 cathodes are not what you think!

08 July 2025

In our latest computational investigation on battery materials using DFT+DMFT, we’ve shown that the redox mechanisms in the up-and-coming Li-rich Li2NiO3 differs from that of standard LiNiO2, with O dimerisation playing an important role in Li migration. This discovery is essential in designing better Li-rich high Ni-content cathodes.

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Dual behaviour of Alumina coatings on cathodes elucidated by theory and experiment

20 January 2025

In this combined theory and experimental work published in Energy and Environmental science we show the dual behaviour of alumina coatings in protecting high-capacity Ni rich NMC cathodes for Li-ion batteries. A plethora of experimental techniques like solid state NMR, XAS, OEMS combined with DFT+U calculations show the chemical effect...







Faraday Discussion on NMR Crystallography is now online

01 January 2025

The Faraday Discussion 255: NMR Crystallography is now available online. We thank all the participants who made this discussion a fruitful one.

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