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3d-orbital filling in transition metal oxide is crucial to govern the catalytic activity in oxygen evolution reduction, nevertheless, it is not fundamentally accessible why specific orbital occupation produces a highest catalytic performance. Here, we utilize brownmillerite Ca2Mn2O5 to clarify the orbital selective catalytic behavior due to the crystal field splitting and on-site coulomb interactions. Within density functional theory plus dynamical mean field theory, Ca2Mn2O5 shows a paramagnetic Mott insulating behavior at room temperature, consistent with optical adsorption spectra and magnetic susceptibility. As the center of the dz2 orbital locates in the lower Hubbard sub-band, the unit occupation on dz2 orbital provides a moderate bonding with external O* species to cause a high catalytic activity of Ca2Mn2O5 with a square pyramid crystal field. Such concept of unit occupation of dz2 near Fermi level could be extended to other crystal fields for future design of oxide catalysts

Elucidating dz2 orbital selective catalytic activity in brownmillerite Ca2Mn2O5