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(a) Hydrogen configuration with the lowest formation energy (ΔEfH), where the H2 molecules decompose and form two neighboring −OH bonds. The inset figure shows details of the −OH bonding structure, with the Co–OH bond angle marked in the figure. (b) Oxygen vacancy sites with negative oxygen vacancy formation energies (ΔEfO), which are close to −OH bonds. (c) Oxygen vacancy sites with positive oxygen vacancy formation energy ΔEfO), which are bonded to hydrogen.
