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Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons78958

Peköz,  Rengin
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons104428

Wörner,  Svenja
MP Group Donadio: Theory of Nanostructures and Transport, MPI for Polymer Research, Max Planck Society;
Fakultät für Chemie und Geowissenschaften, Ruprecht-Karls-Universität;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21549

Ghiringhelli,  Luca M.
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons47803

Donadio,  Davide
MP Group Donadio: Theory of Nanostructures and Transport, MPI for Polymer Research, Max Planck Society;

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Citation

Peköz, R., Wörner, S., Ghiringhelli, L. M., & Donadio, D. (2014). Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces. The Journal of Physical Chemistry C, 118(51), 29990-29998. doi:10.1021/jp510242h.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-93D5-C
Abstract
Understanding the structure and chemical reactivity of water adsorbed at metallic surfaces is very important in many processes such as catalysis, corrosion, and electrochemistry. Using density functional theory calculations, we investigate the adsorption and dissociation of water clusters on flat and stepped surfaces of several transition metals: Rh, Ir, Pd, and Pt. We find that water binds preferentially to the step edges than to terrace sites, thus linear clusters or one-dimensional water wires can be isolated by differential desorption. The clusters formed at the step are stabilized by the cooperative effect of chemical bonds with the metal and hydrogen bonding. The enhanced reactivity of the step edges and the cooperative effect of hydrogen bonding improve the chances of partial dissociation of water clusters. We assess the correlations between adsorption and dissociation energies, observing that they are increased on stepped surfaces. We present a detailed interpretation of water dissociation by analyzing changes in the electronic structure of both water and metals. The identification of trends in the energetics of water dissociation at transition metals is expected to aid the design of better materials for catalysis and fuel cells, where the density of steps at surfaces would be a relevant additional parameter.