The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)
Journal Article
·
· Chemical Physics Letters
Two forms of the methanol electro-oxidation intermediate with stoichiometry C:H:O, COH (hydroxymethylidyne) and HCO (formyl), on Pt (11 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 (11 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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1053331
- Journal Information:
- Chemical Physics Letters, Vol. 541, Issue C; ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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