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The adsorption of the chiral molecule lactate on the intrinsically chiralnoble metal surfaces Pt(321), Au(321) and Ag(321) is studied by DensityFunctional Theory calculations. We use the oPBE-vdW functional which includesvan der Waals forces on an ab initio level. It is shown that the molecule bindsvia its carboxyl and the hydroxyl oxygen atoms to the surface. The bindingenergy is larger on Pt(321) and Ag(321) than on Au(321). An analysis of thecontributions to the binding energy of the different molecular functionalgroups reveals that the deprotonated carboxyl group contributes most to thebinding energy, with a much smaller contribution of the hydroxyl group. ThePt(321) surface shows considerable enantioselectivity of 0.06 eV. On Au(321)and Ag(321) it is much smaller if not vanishing. The chiral selectivity of thePt(321) surface can be explained by two factors. First, it derives from thedifference in van der Waals attraction of L- and D-lactate to the surface thatwe trace to differences in the binding energy of the methyl group. Second, themulti-point binding pattern for lactate on the Pt(321) surface is stericallymore sensitive to surface chirality and also leads to large binding energycontributions of the hydroxyl group. We also calculate the charge transfer tothe molecule and the work function to gauge changes in electronic structure ofthe adsorbed molecule. The work function is lowered by 0.8 eV on Pt(321) withmuch smaller changes on Au(321) and Ag(321).

Enantioselectivity of (321) chiral noble metal surfaces: A Density Functional Theory study of lactate adsorption