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Updated: Aug 11, 2026

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
Published on: February 1, 2020
DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100)
Anton Kokalj1, Andrea Dal Corso, Stefano de Gironcoli
1SISSA-Scuola Internazionale Superiore di Studi Avanzati and CNR-INFM, DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy. Tone.Kokalj@ijs.si
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.
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