AI Article Synopsis
- The study investigates how oxygen affects the activation of C-H bonds in methane on copper surfaces, specifically Cu(111) and CuO(111), using advanced imaging and spectroscopy techniques.
- Only the oxygen-precovered Cu(111) surface demonstrated the ability to activate methane at 300 K and under moderate pressures.
- Density functional theory calculations indicate that the most efficient activation mechanism involves a two-active-site setup that stabilizes the transition state through interactions between oxygen-hydrogen and copper-methyl groups.
Article Abstract
The role of oxygen in the activation of C-H bonds in methane on clean and oxygen-precovered Cu(111) and CuO(111) surfaces was studied with combined in situ near-ambient-pressure scanning tunneling microscopy and X-ray photoelectron spectroscopy. Activation of methane at 300 K and "moderate pressures" was only observed on oxygen-precovered Cu(111) surfaces. Density functional theory calculations reveal that the lowest activation energy barrier of C-H on Cu(111) in the presence of chemisorbed oxygen is related to a two-active-site, four-centered mechanism, which stabilizes the required transition-state intermediate by dipole-dipole attraction of O-H and Cu-CH species. The C-H bond activation barriers on CuO(111) surfaces are large due to the weak stabilization of H and CH fragments.
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| http://dx.doi.org/10.1021/acs.jpcb.7b06956 | DOI Listing |
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