Adsorption and reactions of ClCH2CH2OH on clean and oxygen-precovered Cu(100): Experimental and computational studies

Tao Wei Fu, Yung Hsuan Liao, Chia Yuan Chen, Pei Teng Chang, Ching Yung Wang, Jong Liang Lin

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Temperature-programmed reaction/desorption, reflection-absorption infrared spectroscopy, and density functional theory calculations have been employed to investigate the adsorption and thermal reactions of ClCH2CH 2OH on clean and oxygen-precovered Cu(100) surfaces. On Cu(100), ClCH2CH2OH is mainly adsorbed reversibly. The ClCH 2CH2OH molecules at a submonolayer coverage can change their orientation with increasing temperature. However, on oxygen-precovered Cu(100), all of the adsorbed ClCH2CH2OH molecules below 0.5 langmuir exposures completely dissociate to generate ethylene and acetaldehyde via the intermediate of ClCH2CH2O-. The computational studies predict that the ClCH2CH2O- is most likely to be adsorbed at the 4-fold hollow sites of Cu(100), with its C-O bond only slightly titled away from the surface normal and with a gauche conformation with respect to the C-C bond. The hollow-site ClCH2CH2O- has an adsorption energy that is 4.4 and 19.2 kcal·mol-1 lower than that of the ClCH2CH2O- bonded at the bridging and atop sites, respectively. No significant effect of precovered oxygen on the ClCH2CH2O- bonding geometry and infrared band frequencies has been observed, as compared with the case without oxygen.

Original languageEnglish
Pages (from-to)18921-18928
Number of pages8
JournalJournal of Physical Chemistry B
Issue number40
Publication statusPublished - 2005 Oct 13

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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