A simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related surfaces is presented. The model makes predictions based on a few simple attributes of the adsorbate and surface, including the d-shell filling and the matrix coupling element, as well as the adsorption energy of methyl in the top sites. We use the model to screen surfaces for alkyl chain-growth properties and to explain trends in alkyl adsorption strength, site preference, and vibrational softening.
Revised: October 23, 2013 |
Published: January 18, 2013
Citation
Montemore M.M., and J.W. Medlin. 2013.A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals.Journal of Physical Chemistry C 117, no. 6:2835-2843. doi:10.1021/jp310533e