Theoretical Analysis of the Coverage Dependence of Enantioselective Chemisorption on a Chirally Templated Surface

F. ROMÁ; G. ZGRABLICH; D. STACCHIOLA; W. T. TYSOE

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Lugar: USA; Año: 2003 vol. 118 p. 6030 - 6037

0021-9606

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.