We conduct DFT electronic structure calculations combined with a geometry optimization scheme to obtain the optimal adsorption structures and their respective energies. Our calculations are performed using the periodic DFT package VASP , employing a conjugate gradient algorithm to relax the geometry. For this purpose, the wave functions are expanded up to a cutoff energy of 520 eV using a plane wave basis set, and the electronic cores are described by the projector augmented wave (PAW) method . The electronic structure calculations are considered converged within 10 -6 eV, and the geometry optimizations are conducted until the forces on atoms are less than 0.01 eV/Å. The exchange-correlation energies are treated within the generalized gradient approximation, employing a revised version of the Perdew-Burke-Ernzerhof (RPBE) functional, as proposed by Hammer and Nørskov 62 . To account for dispersion effects, we employ the semi-empirical D3 dispersion correction scheme of Grimme with the zero damping function , which is effective for modeling a broad range of relevant systems . In our analysis, this D3 dispersion correction combined with the RPBE exchange-correlation functional yields accurate predictions for a bulk graphite system concerning both the interlayer distance in the stacking direction and the interlayer binding energy, as indicated in Table .