We initially investigated the adsorption of aqueous benzaldehyde on three representative metals (Ag, Cu, and Pd), each exhibiting varying water binding strength (weak, moderate, and strong respectively). We calculated the adsorption of benzaldehyde in two different adsorption modes, parallel and perpendicular, on each surface (Fig. ). We find that gas-phase DFT strongly favors the parallel adsorption geometry, as expected; the adsorbate-metal interaction in this case is largely attributed to strong dispersion interactions between the aromatic and the metallic surface, which is maximized under the parallel adsorption (Fig. ). Examining the corresponding adsorption energies under continuum solvation (VASPsol), the situation is qualitatively unchanged from the gas phase, with the parallel mode still strongly favored. The preference for the parallel mode persists across all metals examined, ranging from ~0.2 eV (Cu, Ag) to 1.6 eV (Pd). The neither the adsorption energy nor the conformational preference is substantially affected by the addition of implicit solvation, which can be attributed to the fact that the implicit solvation cannot take into account the competitive water adsorption, which (as shown below) is substantial for large adsorbates, such as benzaldehyde. ). The solvation was described using VASPsol. Moving beyond simple continuum models, we approximate the "true" free energy of adsorption of the organic species (here, benzaldehyde) on the metal under the assumption that the total interaction between the adsorbate, metal slab, and surrounding solvent can be roughly separated (see Fig. ), yielding the total adsorption free energy as,