Synergistic enhancement of bilayer NiOOH catalytic activity for oxygen evolution reaction via interface and Fe doping: insights from first-principles calculations

The catalytic properties of Fe-doped bilayer NiOOH were studied. Bilayer NiOOH exhibits a lower OER overpotential than its monolayer. Besides, Fe-doped bilayer NiOOH can further reduce the OER overpotential to 0.24 V. The upward shift in Ni-3d spin-up orbitals reduces the adsorption energy of intermediates and enhances the OER catalytic activity.