Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 96: Structure of Solid/Liquid Interfaces II

O 96.7: Talk

Friday, March 11, 2016, 12:00–12:15, S052

Water adsorption on Pt(111): water-water vs. water-metal interaction — •Maryam Naderian and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89081 Ulm/Germany

Adsorbed water layers typically form hydrogen-bonded networks at surfaces at low temperatures. The stability of these water layers at solid surfaces is thus governed by a delicate interplay between water-substrate and water-water interactions [1]. Using density functional theory (DFT) calculations, we address the importance of water-water vs. water-metal interactions in the adsorption of water on Pt(111). To get a reliable description of the water-metal system, it is crucial to include dispersion effects in the DFT calculations [2].

The initial steps of the formation of hydrogen-bonded networks have been studied using ab initio molecular dynamics simulations of water adsorption on water-precovered Pt(111). The water-metal interaction has been modified by using Pt-terminated bimetallic surfaces. Ligand and strain effects lead to a variation of the reactivity of the Pt atoms which also influences the balance between water-water and water-metal interaction. The consequence of this variation on the resulting water structures will be discussed in detail.

[1] A. Groß et al., J. Electrochem. Soc. 161, E3015 (2014).

[2] K. Tonigold and A. Groß, J. Comput. Chem. 33, 695 (2012).