Incorporating solvent–adsorbate
interactions is
paramount
in models of aqueous (electro)catalytic reactions. Although a number
of techniques exist, they are either highly demanding in computational
terms or inaccurate. Microsolvation offers a trade-off between accuracy
and computational expenses. Here, we dissect a method to swiftly outline
the first solvation shell of species adsorbed on transition-metal
surfaces and assess their corresponding solvation energy. Interestingly,
dispersion corrections are generally not needed in the model, but
caution is to be exercised when water–water and water–adsorbate
interactions are of similar magnitude.