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We explore LiNiO2-based cathode materials with two-element substitutions byan ab initio simulation based materials informatics (AIMI) approach. Accordingto our previous study, a higher cycle performance strongly correlates with lessstructural change during charge-discharge cycles; the latter can be used forevaluating the former. However, if we target the full substitution space, fullsimulations are infeasible even for all binary combinations. To circumvent suchan exhaustive search, we rely on Bayesian optimization. Actually, by searchingonly 4% of all the combinations, our AIMI approach discovered two promisingcombinations, Cr-Mg and Cr-Re, whereas each atom itself never improved theperformance. We conclude that the synergy never emerges from a common strategyrestricted to combinations of "good" elements that individually improve theperformance. In addition, we propose a guideline for the binary substitutionsby elucidating the mechanism of crystal structure change.

Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics