Theoretical analysis of the coverage dependence of enantioselective chemisorption on a chirally templated surface

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Abstract
The effect of the formation of ensembles of chiral templates on the enantioselectivity of model heterogeneous catalysts is studied theoretically in the framework of a cooperative sequential adsorption model. Analytical solutions are presented for random adsorption onto a chirally templated surface which indicate that the surface exhibits a maximum enantioselectivity of ∼2.5, in agreement with results of enantioselective chemisorption experiments carried out in ultrahigh vacuum. It is suggested that the high enantioselectivity (≳90%) encountered in commercial catalysts could be due to correlated adsorption of the template molecules, and that these effects can be modeled using Monte Carlo calculations.