Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 10: Metal/Water Interfaces: Structure and Reactivity
O 10.5: Talk
Monday, March 16, 2015, 16:00–16:15, HE 101
Water adsorption structures on the step edge of Pt(533) and Pt(553) — •Manuel Kolb1, Jasper Wermink1, Jon Derouin2, Rachel Farber2, Dan Killelea2, Ludo Juurlink1, and Marc Koper1 — 1University Leiden, Leiden, The Netherlands — 2Loyola University Chicago, Chicago, USA
The water-metal interface is being studied intensively today, due to its importance for electrochemistry and fuel cell applications. Many fundamental studies in the past have targeted the Pt(111)-Water system, however this model has clear deficits, namely the absence of step edges, corners and kinks, when comparing it to nano-particles which are important for industrial applications.
In this study we present DFT (density functional theory) calculations of water adsorption structures on the Pt(533) and Pt(553) surfaces at coverages significantly beyond the ones studied previously for these systems.
We compare the adsorption geometries and energies on the Pt(533) and Pt(553) surface to elucidate the influence of the type of step edge on the preferred adsorption geometries. We furthermore report the clear tendency of water to adsorb in an H-down configuration similar to the situation on Pt(111), however with significantly increased driving force towards this configuration. To verify the approach taken, we plan to compare our results to STM measurements performed on stepped single-crystal surfaces of the same orientation.