We utilize the AB stacking configuration for graphite, recognized as the most stable graphite configuration , while representing the sodium surface in both bcc (100) and hcp (0001) lattices. For all the examined surface models, a vacuum region of approximately 29 Å is included between the surface and its periodic image in the direction perpendicular to the surface. The atoms in the lowest layer of each surface are fixed to their initial positions to mimic bulk-like behavior, while the other surface layers are allowed to relax during the geometry optimization process. To investigate the adsorption of various electrolyte components on the sodium metal surfaces and different aggregated ion structures on the graphite surface, we employ (5 × 5) supercells of surface unit cells. To accommodate the adsorption of contact ion pairs and solvent-separated ion pairs on graphite without undesirable periodic effects, a (6 × 6) supercell of the surface unit cell is utilized. For systems containing the graphite surface, we employ Gaussian smearing with a narrow width of 0.03 eV, while the first-order Methfessel-Paxton scheme with a width of 0.2 eV is utilized for the cases with metal sodium surfaces.