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Updated: May 1, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces
Manuel J Kolb1, Federico Calle-Vallejo1, Ludo B F Juurlink1
1Leiden Institute of Chemistry, Leiden University, PO Box 9502, 2300 RA Leiden, The Netherlands.
Abstract:
We report on density functional theory (DFT)-GGA (generalized gradient approximation) computed adsorption energetics of water and the water-related fragments OH, O, and H on stepped Pt surfaces in the low coverage limit. The Pt(100) step edge as encountered on Pt(533) shows increased binding for all species studied, while the Pt(110) step edge, as found on Pt(553) shows only significantly enhanced binding for O and OH. Comparing these results to ultra high vacuum experiments reveals that DFT can explain the main experimental trends semiquantitatively.
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