Speaker
Description
Recent experimental observations in our laboratory reveal a striking enantioselectivity of the PdGa:A(111) surface with respect to adsorption of the prochiral molecule 9-ethynylphenanthrene.
The findings highlight the great potential of intrinsically chiral intermetallic compounds for the development of novel, enantioselective catalysts potentially applicable in realistic conditions.
Using density functional theory calculations we demonstrate the central role of van der Waals interactions in determining such a dramatic selectivity. Thanks to the MDBsurf approach based on the calculation of the dielectric function in the substrate material that appropriately weights long-range interactions we explain the striking experimental result at the atomistic level.
