The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)

Autor:	Eric M. Stuve, Líney Árnadóttir, Hannes Jónsson
Rok vydání:	2012
Předmět:	Inorganic chemistry General Physics and Astronomy chemistry.chemical_element Dissociation (chemistry) chemistry.chemical_compound Water layer chemistry Molecular vibration Molecule Physical chemistry Density functional theory Methanol Physical and Theoretical Chemistry Platinum Stoichiometry
Zdroj:	Chemical Physics Letters. 541:32-38
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2012.05.024
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2877d7d9e3ede3bed332c1c2e34aee02 https://doi.org/10.1016/j.cplett.2012.05.024 Zobrazit plný text záznamu Full Text from ScienceDirect