The adsorption of ethylene on clean and atomic-oxygen pre-covered Ag(001) surfaces was studied using density-functional theory. We find that ethylene binds rather weakly to both clean and oxygen pre-covered Ag(001) surfaces and that the molecular geometry is correspondingly almost unchanged upon adsorption. Our results indicate that the chemisorption energy increases considerably if subsurface oxygen is present, and this is correlated with a stronger hybridization between the silver d and ethylene pi* states. (C) 2003 Elsevier Science B.V. All rights reserved.
|Titolo:||Co-adsorption of ethylene and oxygen on the Ag(001) surface|
|Autori:||Kokalj, A.; Dal Corso, A.; de Gironcoli, S.; Baroni, S.|
|Data di pubblicazione:||2003|
|Digital Object Identifier (DOI):||10.1016/S0039-6028(03)00452-7|
|Appare nelle tipologie:||1.1 Journal article|