“…In eqn (7), E unrelax slab , E relax slab , E bulk , n and A represent the energy of the unrelaxed slab model, the energy of the relaxed slab model, the energy of the bulk crystal, the number of atoms in the slab model and the total area of the surface slab model, respectively. As for eqn (8), E slab+mole , E slab and E mole in this system represent the total energy of the slab model, O 2 and H 2 O molecules, the energy of the relaxed slab model, and the energy of O 2 and H 2 O molecules, respectively.…”