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Computational discovery of Cu2P, a new high capacity Li-ion battery anode material
As countries around the world endeavour to meet their 2050 carbon neutral goals, there is an ever-present need for higher capacity batteries which can be used in large-scale energy storage facilities. To this end, a large body of research has attempted to discover and synthesize new battery materials which outperform the commonly used graphite anode, which has a capacity of only 372 mAh/g. In this work, we use Ab Initio Random Structure Searching (AIRSS) combined with a genetic algorithm to identify a novel phase of copper phosphide, Cu2P, which has potentially favorable properties as a Li-ion battery anode.
This study extends previous structure searching work in the group by including finite temperature effects to construct a binary phase diagram for the copper phosphides which extends up to 600 K. This further confirms that the Cu2P phase is stable at and beyond the temperature at which a Li-ion battery would operate. The predicted capacity of Cu2P is 508 mAh/g, with concomitant volume expansion of 99% upon charging, making it a reasonable candidate material for use as a Li-ion battery conversion anode.
Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion BatteriesAngela F. Harper, Matthew L. Evans, and Andrew J. Morris, Chem. Mater. (2020)