Work function calculations are highly sensitive to the setup of the calculations, including adatom positions, overlayer arrangement of adsorbates, and adsorbate heights. The very different work functions in Table may also stem from variations such as induced dipole moment due to different surface configurations. It should be noted that there are large differences at 0.5 ML coverages between the two studies, mainly attributing to variations Coverage (ML) ∆Φ (eV) Fe(100) Fe(110) Oxygen coverage Sulphur coverage Oxygen coverage Ref Ref Ref Ref in computational settings, such as the exchange-correlation functionals, plane-wave cutoff energy, k-point grids, and inter-slab vacuum distances. Other substantial differences in bonding and electronic structure in some studies, also contribute to the deviations of results. This underscores the importance of accurate parameter selection and thorough validation in computational simulations to derive reliable and consistent information.