Abstract
We introduced the newly-designed bowl-shaped B36 cluster supported single atom catalysts in which the atomic transition metal (TM) can be captured by the electron-deficient hexagonal hole of B36. Among all tested TM@B36 candidates (TM = Ti-Cu, Rh, Ru, Pd, Ir), the Ni@B36 is screened out as a promising catalyst for the 4e− water formation process with an extremely low overpotential of 0.29 V.
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