The DFT calculations are carried out utilizing the projector augmented wave (PAW) method under periodic boundary conditions. Plane waves with an energy cutoff of 470 eV are employed for expanding wavefunctions. A conjugate gradient algorithm is used for performing ionic relaxations with a tolerance of 10 -4 eV for minimum energy and 0.02 eV Å -1 for Hellmann-Feynman forces on atoms. The Pt (111) surface is modeled using a 3x3 slab model comprising four atomic layers. The top two layers are relaxed, and the bottom two layers are fixed at the bulk lattice constants, which are obtained with the respective functionals. A vacuum of 18 Å is employed, including the adsorbate-covered surface for avoiding any spurious interactions between the periodic images.