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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
  • 13
    Citations
  • 0
    Usage
  • 5
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    13
    • Citation Indexes
      13
  • Captures
    5

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.

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