Abstract

The adsorption of C5H8 on Pt(111) has been studied using a semiempirical theoretical method implemented with the YAeHMOP package. The energetic calculations show that the adsorption is weak. The adsorbate-surface interaction requires that both C-H and Pt-Pt bonds be weaken. The main interaction comes from the C and H nearest to the metal surface. The tilted geometrical configuration adopted by the molecule facilitates this interaction. The Pt-C and Pt-H interactions are mainly due to overlaps between the dz2 and pz metal orbitals and the C pz and H s orbitals, respectively.

Recommended Citation

Simonetti, Sandra and Brizuela, Graciela (2005) "First Steps in the Adsorption of C5H8 on Pt(111)," International Journal of Chemical Reactor Engineering: Vol. 3: A26.
Available at: http://www.bepress.com/ijcre/vol3/A26