The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

Luigi Delle Site; Luca M. Ghiringhelli; Oliviero Andreussi; Davide Donadio; Michele Parrinello

doi:10.1088/0953-8984/19/24/242101

The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi, Davide Donadio, Michele Parrinello

Chemistry Department

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

The structure of a water adlayer on a Pt(111) surface is investigated by means of extensive first-principles calculations. Allowing for proton disorder, the ground state energy for the structure can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. This picture is supported by substituting Pt(111) with Ag(111): the almost inert surface allows for the reconstruction of the hydrogen network.

Original language	English
Article number	242101
Journal	Journal of Physics Condensed Matter
Volume	19
Issue number	24
DOIs	https://doi.org/10.1088/0953-8984/19/24/242101
State	Published - 20 Jun 2007

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10.1088/0953-8984/19/24/242101

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title = "The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)",

abstract = "The structure of a water adlayer on a Pt(111) surface is investigated by means of extensive first-principles calculations. Allowing for proton disorder, the ground state energy for the structure can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. This picture is supported by substituting Pt(111) with Ag(111): the almost inert surface allows for the reconstruction of the hydrogen network.",

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AU - Donadio, Davide

AU - Parrinello, Michele

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AB - The structure of a water adlayer on a Pt(111) surface is investigated by means of extensive first-principles calculations. Allowing for proton disorder, the ground state energy for the structure can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. This picture is supported by substituting Pt(111) with Ag(111): the almost inert surface allows for the reconstruction of the hydrogen network.

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The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

Abstract

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