The structure of a liquid water layer on Pt(111) has been studied by ab initio molecular dynamics simulations based on periodic density functional theory calculations. First the reliability of the chosen exchange-correlation function has been validated by considering water clusters, bulk ice structures, and bulk liquid water, confirming that the dispersion corrected RPBE-D3/zero functional is a suitable choice. The simulations at room temperature yield that a water layer that is six layers thick is sufficient to yield liquid water properties in the interior of the water film. Performing a statistical average along the trajectory, a mean work function of 5.01 V is derived, giving a potential of zero charge of Pt(111) of 0.57 V vs. standard hydrogen electrode, in good agreement with experiments. Therefore we propose the RPBE-D3/zero functional as the appropriate choice for first-principles calculations addressing electrochemical aqueous electrolyte/metal electrode interfaces.
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21 May 2016
Research Article|
May 16 2016
The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
Sung Sakong;
Sung Sakong
a)
1Institute of Theoretical Chemistry,
Ulm University
, 89069 Ulm, Germany
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Katrin Forster-Tonigold;
Katrin Forster-Tonigold
2Helmholtz Institute Ulm (HIU),
Electrochemical Energy Storage
, 89069 Ulm, Germany
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J. Chem. Phys. 144, 194701 (2016)
Article history
Received:
February 23 2016
Accepted:
April 19 2016
Citation
Sung Sakong, Katrin Forster-Tonigold, Axel Groß; The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles. J. Chem. Phys. 21 May 2016; 144 (19): 194701. https://doi.org/10.1063/1.4948638
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