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The interaction of water molecules with metal surfaces is typically weak andas a result van der Waals (vdW) forces can be expected to be of importance.Here we account for the systematic poor treatment of vdW forces in most populardensity functional theory (DFT) exchange-correlation functionals by applyingaccurate non-local vdW density functionals. We have computed the adsorption ofa variety of exemplar systems including water monomer adsorption on Al(111),Cu(111), Cu(110), Ru(0001), Rh(111), Pd(111), Ag(111), Pt(111), andunreconstructed Au(111), and small clusters (up to 6 waters) on Cu(110). Weshow that non-local correlations contribute substantially to the water-metalbond in all systems, whilst water-water bonding is much less affected bynon-local correlations. Interestingly non-local correlations contribute more tothe adsorption of water on the reactive transition metal substrates than theydo on the noble metals. The relative stability, adsorption sites, andadsorption geometries of competing water adstructures rarely differ whencomparing results obtained with semi-local functionals and the non-local vdWdensity functionals, which explains the previous success of semi-localfunctionals in characterizing adsorbed water structures on a number of metalsurfaces.

The role of van der Waals forces in water adsorption on metals