To optimize computational efficiency while ensuring accuracy, we conduct an initial test analysis by increasing the number of k-points for integration over the first Brillouin zone and the number of surface layers. Additionally, we test different PAW potentials for sodium with varying valence configurations. The respective results are provided in Table . Based on this analysis, we adopt a (2×2×1) k-point mesh in all our subsequent calculations, as it offers sufficient accuracy for both the adsorption energy and the resulting structural properties.