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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 1(110), p. 367-376, 2005

DOI: 10.1021/jp0535184

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DFT Study of a Weakly π-Bonded C2H4on Oxygen-Covered Ag(100)

Journal article published in 2006 by Anton Kokalj ORCID, Andrea Dal Corso, Stefano de Gironcoli, Stefano Baroni ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The coadsorption of ethylene, C2H4, and atomic oxygen on Ag(100) was studied using density-functional theory. As for the adsorption of oxygen alone, the on-surface hollow sites are predicted to be the most stable adsorption sites at low coverage (< or =1/2 ML). Above this coverage, mixed on-surface + subsurface oxygen configurations become more stable. The binding of ethylene to the clean Ag(100) is weak and little affected by oxygen when it is adsorbed on-surface. On the other hand, we find that the adsorption energy of C2H4 may increase considerably when oxygen is adsorbed into subsurface sites. Our results indicate that the increased reactivity of surface Ag atoms is because of their decreased coordination due to the push out effect of oxygen underneath, more than to their oxidation.