GIL REBAZA Arles Victor
On the Adsorption of Chiral Propylene Oxide Pd(111): A DFT Study
A.V. GIL REBAZA; D. LINARES; G. ZGRABLICH
ADSORPTION SCIENCE & TECHNOLOGY
MULTI SCIENCE PUBL CO LTD
Año: 2008 vol. 26 p. 415 - 422
The adsorption of chiral propylene oxide onto a Pd(111) single crystal was studied via ab initio calculations based on plane-wave Density Functional Theory. Different adsorption sites and different molecular configurations, both tilted and flat, have been analyzed. The on-top site is thepreferred one for all configurations. The adsorption energy varies over a wide range of values spanning the range from ca. 1020 kcal/mol for both the inclination of the molecule with respect to the surface and the coverage.