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The document provides supplementary information on the structures and computational reliability of layered MoSi2N4 as an electrode material for Zn-air batteries. It includes a dataset of various CIF files detailing different structural configurations, DFT kinetic energy cutoff tests, and analyses of Zn migration barriers and transition states. The findings indicate that an ENCUT of 400 eV is sufficient for accurate calculations while exploring Zn migration paths in both dilute and dense concentrations.

Author

Med Guenfoud

Language

EN