Hartnig, Christoph; Grimminger, J.; Spohr, Eckhard:
Adsorption of formic acid on Pt(111) in the presence of water
In: Journal of Electroanalytical Chemistry, Jg. 607 (2007), Heft 1/2, S. 133 - 139
2007Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
Adsorption of formic acid on Pt(111) in the presence of water
Autor*in:
Hartnig, Christoph;Grimminger, J.;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
2007

Abstract:

We report first results of quantum-chemical density functional theory calculations of the adsorption of formic acid on the Pt(1 1 1) surface from gas phase and in the presence of water molecules. We determine stable configurations of clusters HCOOH · (H2O)n, for n = 0,1,2 and their possible reaction products on uncharged and charged surfaces. The bonding of adsorbed molecules is analysed on the basis of charge transfer functions. All stable configurations of adsorbed formic acid in the presence of 0, 1 or 2 water molecules show the OCO plane of the molecule to be perpendicular or almost perpendicular to the metal surface. Stable configurations with the OCO plane parallel to the surface are not observed.