In this study, first-principles evaluations of the water contact angle on a metallic surface Cu(111) were done by using several absorption models as water-copper interaces (see Figure). The periodic-honeycomb lattice of ice crystals as one of the interace models, which has been successfully applied to insulating surfaces in previous studies,[1] gave rise to a quantitatively poor evaluation of the contact angle. Thus, we proposed a new water-copper absorption model of the isolated water oligomers on Cu(111); our model was found to be in a better agreement with several experimental observations.[2] We also analyzed dependence of the predicted contact angles on various sizes and coverages in our adsorption models; the ambiguity of the models based on the size and coverage of the oligomers was small (within plus-minus 10 degrees). To further reduce this ambiguity, each of the computed contact angles was averaged out to give a plausible value based on the Boltzmann weight with the adsorbing energies.

First-principles modeling of water-metal wettability

ACS Spring 2022

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