The adsorption of
isolated, monolayer, and multilayer water molecules
on ZnS and Cu-activated surfaces was studied by density functional
theory (DFT) calculations. Adsorption energy calculation and adsorption
configuration analysis of water molecules suggest that the ZnS surface
is more hydrophilic than the Cu-activated surface. It is found that
both metal–O interaction and OH···S hydrogen-bond
interaction on the ZnS surface are greater than those on the Cu-activated
surface. In addition, the difference in the adsorption of water molecules
is related to the difference in the surface structure of ZnS and Cu-activated
surfaces. Density-of-state (DOS) calculation suggests that Cu-activated
surface has stronger π-bond and covalency than ZnS surface.
The DOS calculation also suggests that the electronic interaction
of H and S atoms on the ZnS surface is stronger than that on the Cu-activated
surface. Dynamics simulations using density functional based tight
binding method suggest that the water molecules close to the mineral
surfaces are arranged in order.
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