Abstract Layered P2-type structures of MnNi oxides are attracting attention as cathode materials for sodium-ion batteries. However, life-cycle assessment analysis showed that Ni usage has environmental impact, making its substitution necessary. This paper presents a benchmarking study on machine learning interatomic potentials for P2-type layered oxides. Using the selected potential, we performed an element-screening calculation, and the prediction is qualitatively consistent with experimental results. Substitution with Fe and the introduction of Ni vacancies can effectively reduce environmental impact.
Tada et al. (Mon,) studied this question.