A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals
Journal Article
·
· Journal of Physical Chemistry C, 117(6):2835-2843
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1097926
- Journal Information:
- Journal of Physical Chemistry C, 117(6):2835-2843, Journal Name: Journal of Physical Chemistry C, 117(6):2835-2843
- Country of Publication:
- United States
- Language:
- English
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