Hartnig, Christoph; Spohr, Eckhard:
The role of water in the initial steps of methanol oxidation on Pt(111)
In: Chemical Physics, Jg. 319 (2005), Heft 1-3, S. 185 - 191
2005Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
The role of water in the initial steps of methanol oxidation on Pt(111)
Autor*in:
Hartnig, Christoph;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
2005

Abstract:

We report the results of quantum-chemical and ab initio molecular dynamics studies within the framework of density functional theory for the oxidation of methanol on the (1 1 1) face of a platinum single crystal. In aqueous solution the oxidation of methanol starts by the formation of a hydrogen bond from the OH group of the methanol to a solvent molecule. The initial step of the reaction is the cleavage of a CH bond which points towards the platinum surface; this is followed by rapid dissociation of the methanol OH bond, which leads to formaldehyde as a stable intermediate on the time scale of the simulation. Charge delocalization is achieved by the formation of a Zundel ion View the MathML source in the aqueous phase. The further evolution provides hints for the following steps of methanol oxidation and proton conduction in the environment of a liquid-fed direct methanol fuel cell.