Enantiospecific heterogeneous catalysis utilizes chiral
surfaces
to resolve enantiomers via structure sensitive surface chemistry.
The catalyst design challenge is the identification of chiral surface
structures that maximize enantiospecificity. Herein, we develop data
driven models for the enantiospecificity of tartaric acid reactions
on chiral Cu(hkl)R&S surfaces. Measurements
of enantiospecific rate constants were obtained by using curved Cu(hkl)R&S surfaces that enable kinetic measurements
on hundreds of chiral surface orientations. One model uses feature
vectors derived from generalized coordination numbers to capture the
local structure around Cu atoms exposed by the Cu(hkl)R&S surfaces. The second model introduces the use
of chiral cubic harmonic functions to capture the symmetry constraints
of the face-centered cubic Cu structure. The model using 58 generalized
coordination numbers has a fitting error similar to that of the model
using only 5 cubic harmonic functions. The two models predict maxima
in the enantiospecificity on surfaces with very similar surface orientations.
The models developed in this work are applicable for any enantiospecific
reaction happening on any chiral material with a cubic lattice structure,
opening the way to understanding the surface structure sensitivity
of the enantiospecific reaction kinetics.