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  • Importance of cation size for the structure and dynamics of Pt(111)/electrolyte interfaces
    Godec, Aljaž ...
    All-atom classical force-field based molecular dynamics simulations have been employed to investigate structure and dynamics of interfacial water in systems of pure water and 1M LiOH and 1M KOH ... aqueous solutions at an uncharged Pt(111) surface. Results indicate that the ordering of water molecules is affected as far as 0.9 nm from the Pt surface, corresponding to three layers of water molecules. Specific packing geometries of water in electrolyte solutions dependon ionic radius and both Li+ and K+ ions are found to be adsorbed directly onto the Pt surface. Significantly higher values of the water dipole autocorrelation function in the ad-layer are found for the system with Li+ ions as compared to the systems with K+ ions and pure water. Also strongly reduced translational motion is observed in the case of Li+, both in-plane and perpendicular to the surface. This result suggests a strong stabilizing role of Li+ ions on water molecules. Decreased mobility of the water ad-layer makes it difficult for other compounds in the aqueous solution to access the Pt surface. This implies that the reason for reduced catalytic activity of Pt(111) surface in the presence of LiOH is due to the freezing effect of Li+ ions on water.
    Vir: ICMAT 2011 : technical programme (Str. 177)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2011
    Jezik - angleški
    COBISS.SI-ID - 4720410

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