The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)
In: Chemical Physics Letters, Jg. 541 (2012-07-01), S. 32-38
Online
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Zugriff:
Two forms of the methanol electro-oxidation intermediate with stoichiometry C:H:O, COH (hydroxymethylidyne) and HCO (formyl), on Pt (1 1 1) with and without coadsorbed water were studied using density functional theory calculations. The structure, adsorption energy and stability with respect to dissociation were calculated. Both HC O and C–OH were stable on clean Pt (1 1 1) and with a single coadsorbed water molecule, while only the HCO configuration was stable in the presence of a whole water layer. The vibrational modes of HC O on a bridge site showed no mode around 1700 cm −1 characteristic of C O stretch making it hard to distinguish it from C–OH.
Titel: |
The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)
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Autor/in / Beteiligte Person: | Stuve, Eric M. ; Árnadóttir, Líney ; Jónsson, Hannes |
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Zeitschrift: | Chemical Physics Letters, Jg. 541 (2012-07-01), S. 32-38 |
Veröffentlichung: | Elsevier BV, 2012 |
Medientyp: | unknown |
ISSN: | 0009-2614 (print) |
DOI: | 10.1016/j.cplett.2012.05.024 |
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