GIL REBAZA Arles Victor
Monte Carlo Theory Analysis of Thermal Programmed Desorption of Chiral Propylene Oxide from Pd(111) Surfaces
V. BUSTOS; D. LINARES; A.V. GIL REBAZA; W.T. TYSOE; D. STACCHIOLA; LUKE BURKHOLDER; G. ZGRABLICH
JOURNAL OF PHYSICAL CHEMISTRY C
AMER CHEMICAL SOC
Año: 2009 vol. 113 p. 3254 - 3258
Thermal programmed desorption spectra for chiral propylene oxide molecules adsorbed on Pd(111) are analyzed through dynamic Monte Carlo simulation and density functional theory calculations of the binding energy of adsorbed species. A model of the adsorbed phase is developed in such a way that the observed spectra are satisfactorily reproduced. The model reveals that propylene oxide adsorbs in configurations with different tilt angles, depending on the crowding of the surface around each adsorbed molecule, providing desorption energies varying over a wide range from about 9.2 to 13.6 kcal/mol.