INFAP   20938
INSTITUTO DE FISICA APLICADA "DR. JORGE ANDRES ZGRABLICH"
Unidad Ejecutora - UE
artículos
Título:
Monte Carlo modeling of the enantioselective adsorption of propylene oxide on 1-(1-naphthyl)ethylamine-modified Pt(1 1 1) surfaces
Autor/es:
J. L. SALES, ; M. V. GARGIULO; I. LEE; F. ZAERA; G. ZGRABLICH
Revista:
CATALYSIS TODAY
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2010 vol. 158 p. 186 - 196
ISSN:
0920-5861
Resumen:
Molecular models are proposed to study the enantioselective adsorption
of enantiopure propylene oxide (PO) species on platinum surfaces
modified by preadsorption of enantiopure 1-(1-naphthyl)ethylamine (NEA)
chiral species. This system has been studied experimentally recently [12],
and has been found to present a very complex behavior. In this report
we show that the observed behavior cannot be explained simply through
pair-wise interactions between adsorbed molecules, but rather requires
the consideration of cooperative effects arising in some particular
local configurations. Starting from a very simple model, kinetic Monte
Carlo simulations were used in order to predict the thermal programmed
desorption spectra of PO from template surfaces with different NEA
coverages. As these predictions were analyzed, more complex conditions
were seen to be necessary for a satisfactory reproduction of
experimental data. The final model developed in this work does account
for many of the trends observed experimentally in the PO + NEA/Pt(1 1 1)
system, but is intended to be only a first step toward the
understanding of the complex behavior reported at a molecular level.
Throughout the development of our model, it was possible to identify
some basic necessary conditions in connection with cooperative effects
required to reproduce the experimental data.