Theoretical simulation of butane isomers adsorption on a Pt(100) surface

摘要

The adsorption of the two butane isomers on Pt(1 0 0) has been characterised with use of density functional simulations. The adsorption energies corresponding to various adsorption configurations were evaluated in good agreement with experimental values. Limited changes of the molecular structure were evidenced. The C-H bond length increases at a degree depending on the surface-hydrogen distance, while the C-C bond length remains similar to that of the free molecule. The surface on-top Pt sites exert a preferential attraction on the molecule, probably through the interaction with the H atoms. The local density of states curves around H as well as C of the adsorbed molecules show dispersed states below the metal Fermi level indicating a molecule-Pt mixing demonstrating a chemical interaction. (c) 2006 Elsevier B.V. All rights reserved.