Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/AlO surface
Journal of Physical Chemistry B, ISSN: 1520-6106, Vol: 109, Issue: 27, Page: 13291-13295
2005
- 13Citations
- 5Captures
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Article Description
Molecular structure and vibrational frequencies of the novel surface enolic species intermediate on Ag/AlO have been investigated by means of density functional theory (DFT) calculations and in situ infrared spectroscopy. The geometrical structures and vibrational frequencies were obtained at the B3P86 levels of DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra are in good agreement with the experimental spectroscopic results. In addition, the adsorption energy of enolic species on the Ag/AlO catalyst surface was also evaluated. The reaction mechanism from CHOH to enolic species on Ag/AlO catalyst was proposed. © 2005 American Chemical Society.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=22944479999&origin=inward; http://dx.doi.org/10.1021/jp050955+; http://www.ncbi.nlm.nih.gov/pubmed/16852657; http://pubs.acs.org/journals/jpcbfk/index.html; http://dx.doi.org/10.1021/jp050955; https://pubs.acs.org/doi/10.1021/jp050955%2B
American Chemical Society (ACS)
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