High solvent phase stabilizations are found for *OH in the case of RPBE-D3 and rPW86 methods as they, in the pristine BL form, already exhibit a perfect water-bilayer network and hence increases the stability with a more closed H2O-*OH network offer stabilization. For instance, in the case of rPW86, the water bilayer, which stays in the H-up configuration with an average distance of 3.31Å, the adsorption of *OH at the top atoms acts as anchoring units between the surface and water bilayer, which provides significant stabilization to them. Other methods such as PBE, RPBE-D3, optB88, and optB86b also are associated with a relatively higher *OH adsorption strength in the solvent phase. However, *OOH exhibits a different adsorption behavior with higher adsorption stabilization in the solvent phase observed only for rPW86 and RPBE methods. This can be ascribed to the orientational differences associated with *OOH binding within the BL network across different functionals, which changes the binding strength despite regaining the Hbond network. Also, the trends in the adsorption free energies between different methods are different in the gas phase and solvent phase, significantly affected by dispersion interactions in both gas and solvent phases where the trends can be non-linear between the two phases depending on the choice of the DFT method. For example, when RPBE-D2 increases the *OOH binding compared to RPBE in the gas phase, it shows an opposite trend in the solvent phase. These results