Oxygen evolution and reduction on Fe‑doped NiOOH

This dataset includes the full computational workflows of a proof-of-concept study of various possible mechanisms (standard and bifunctional ones) for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) on exfoliated NiOOH as electrocatalyst, including active edge sites (M5) and hydrogen acceptor sites in the same model system. Furthermore, explicit water is included in the model to describe the equilibration of the M-OOH species to M-OOH/eq, a crucial step that enables a bifunctional route to be operative. Additionally, different single Fe-dopant positions (M1, M2, M3, M4, M5, M6 and M7) are considered and four different reaction schemes (S1, S2, S3 and S4) are studied for the OER and the reverse ORR process. The results are relevant in alkaline conditions, where the studied model systems are stable. Certain Fe-dopant positions result in active Ni-edge sites with very low overpotentials provided that water is present within the model system.