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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Adsorption, desorption, and clustering of H2O on Pt111
John L Daschbach1, Brandon M Peden, R Scott Smith
1Chemical Sciences Division, Fundamental Science Directorate, Pacific Northwest National Laboratory, Mail Stop K8-88, Richland, Washington 99352, USA.
Abstract:
The adsorption, desorption, and clustering behavior of H2O on Pt111 has been investigated by specular He scattering. The data show that water adsorbed on a clean Pt111 surface undergoes a structural transition from a random distribution to clustered islands near 60 K. The initial helium scattering cross sections as a function of temperature are found to be insensitive to the incident H2O flux over a range of 0.005 monolayers (ML)/s-0.55 ML/s indicating that the clustering process is more complex than simple surface diffusion. The coarsening process of an initially random distribution of water deposited at 25 K is found to occur over a broad temperature range, 60
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