DFT and RAIRS investigations of methanol on Cud (110) and on oxygen-modified Cu(110)

P. Singnurkar, I. Bakó, H. P. Koch, E. Demirci, A. Winkler, R. Schennach

Research output: Contribution to journalArticle

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Abstract

The adsorption and subsequent reaction of methanol on Cu(l 10) and on the oxygen stripe phase on Cu(l 10) was investigated using reflection absorption infrared spectroscopy (RAIRS), temperature-programmed desorption (TPD) and density functional theory (DFT) calculations. It was shown that during high methanol exposures water can coadsorb and it is incorporated into the methanol rows formed in the chemisorbed layer. The RAIR spectra of adsorbed methanol are very similar with and without coadsorbed oxygen. This is due to the fact that the v(CO) vibration is at the same frequency for both methanol and methoxy adsorbed in the more stable short-bridge site. However, methoxy adsorbed in the long-bridge site shows the r(CO) vibration at lower wavenumbers and is found with increasing surface temperature. With coadsorbed oxygen the reaction products are formaldehyde, Hc2, and CO2. DFT and RAIRS results suggest that the intermediate leading to CO2 is an n 2-formaldehyde and OH species on the surface, rather than formate.

Original languageEnglish
Pages (from-to)14034-14040
Number of pages7
JournalJournal of Physical Chemistry C
Volume112
Issue number36
DOIs
Publication statusPublished - Sep 11 2008

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Absorption spectroscopy
Density functional theory
Methanol
Infrared spectroscopy
absorption spectroscopy
methyl alcohol
infrared spectroscopy
Oxygen
density functional theory
oxygen
formic acid
Carbon Monoxide
formaldehyde
Formaldehyde
vibration
formates
Temperature programmed desorption
Reaction products
reaction products
surface temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

DFT and RAIRS investigations of methanol on Cud (110) and on oxygen-modified Cu(110). / Singnurkar, P.; Bakó, I.; Koch, H. P.; Demirci, E.; Winkler, A.; Schennach, R.

In: Journal of Physical Chemistry C, Vol. 112, No. 36, 11.09.2008, p. 14034-14040.

Research output: Contribution to journalArticle

Singnurkar, P, Bakó, I, Koch, HP, Demirci, E, Winkler, A & Schennach, R 2008, 'DFT and RAIRS investigations of methanol on Cud (110) and on oxygen-modified Cu(110)', Journal of Physical Chemistry C, vol. 112, no. 36, pp. 14034-14040. https://doi.org/10.1021/jp802488n
Singnurkar, P. ; Bakó, I. ; Koch, H. P. ; Demirci, E. ; Winkler, A. ; Schennach, R. / DFT and RAIRS investigations of methanol on Cud (110) and on oxygen-modified Cu(110). In: Journal of Physical Chemistry C. 2008 ; Vol. 112, No. 36. pp. 14034-14040.
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AU - Schennach, R.

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N2 - The adsorption and subsequent reaction of methanol on Cu(l 10) and on the oxygen stripe phase on Cu(l 10) was investigated using reflection absorption infrared spectroscopy (RAIRS), temperature-programmed desorption (TPD) and density functional theory (DFT) calculations. It was shown that during high methanol exposures water can coadsorb and it is incorporated into the methanol rows formed in the chemisorbed layer. The RAIR spectra of adsorbed methanol are very similar with and without coadsorbed oxygen. This is due to the fact that the v(CO) vibration is at the same frequency for both methanol and methoxy adsorbed in the more stable short-bridge site. However, methoxy adsorbed in the long-bridge site shows the r(CO) vibration at lower wavenumbers and is found with increasing surface temperature. With coadsorbed oxygen the reaction products are formaldehyde, Hc2, and CO2. DFT and RAIRS results suggest that the intermediate leading to CO2 is an n 2-formaldehyde and OH species on the surface, rather than formate.

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