Ab initio random structure searching empowers cathode material discovery for batteries


Paper:Ab initio random structure searching for battery cathode materials’

Publication: The Journal of Chemical Physics

Authors: Ziheng Lu, Bonan Zhu, Benjamin W.B. Shires, David O. Scanlon, Chris J. Pickard

Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have led to the discovery of several commercially viable cathode materials, the efficiency is low and the chemical space explored so far is limited.

FutureCat researchers Dr Ziheng Lu and Professor Chris Pickard at Cambridge,  along with Dr Bonan Zhu and Professor David Scanlon at UCL developed a computational framework for battery cathode exploration based on ab initio random structure searching (AIRSS), an approach that samples local minima on the potential energy surface to identify new crystal structures.

Using such computational framework, the researchers successfully recovered commercial cathode materials including LiCoO2 and LiFePO4, without any information on prior crystallography.

They also predicted using this framework a family of novel cathode materials based on the transition-metal oxalates. These oxalates demonstrate superb energy density, oxygen-redox stability, and lithium diffusion properties. The results are reported in the Journal of Chemical Physics.

Read the journal article here

AIRSS as a computational crucible for new cathode materials
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