Regensburg 2004 – wissenschaftliches Programm

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O: Oberflächenphysik

O 18: Adsorption an Oberflächen I

O 18.3: Vortrag

Dienstag, 9. März 2004, 11:45–12:00, H38

Adsorption of water on Pd(111) — •Ari P Seitsonen1, Bako Imre2, Gabor Palinkas2, and Jürg Hutter11Physikalisch Chemisches Institut der Universität Zürich — 2Chemical Research Centre of the Hungarian Academy

The adsoprtion of water on transition metal surfaces has recently received wealth of interest. Our studies are motivated by the STM experiments by Salmeron and co-workers [Mitsui et al, Science 297 (2002) 1850]. They were able to follow the initial adsorption and diffusion of small water molecules on Pd(111). We have performed density functional theory (DFT) calculations on water monomer and dimer on the same surface, using periodic plane wave/pseudo potential method. We find that the water dimer adsorbs with only one of the molecules adsorbed directly on the surface, the second one being bound mainly by the hydrogen bond between the molecules. Our diffusion barrier for the monomer agrees excellently with the experimental one, however our diffusion barrier for the dimer is higher than for the monomer, contradicting the conclusions achieved in the experiments.

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