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Sakong S, Forster-Tonigold K, Groß A. The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles. J Chem Phys. 2016;144(19):194701doi: 10.1063/1.4948638.
Sakong, S., Forster-Tonigold, K., & Groß, A. (2016). The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles. The Journal of chemical physics, 144(19), 194701. https://doi.org/10.1063/1.4948638
Sakong, Sung, et al. "The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles." The Journal of chemical physics vol. 144,19 (2016): 194701. doi: https://doi.org/10.1063/1.4948638
Sakong S, Forster-Tonigold K, Groß A. The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles. J Chem Phys. 2016 May 21;144(19):194701. doi: 10.1063/1.4948638. PMID: 27208959.
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J Chem Phys. 2016 May 21;144(19):194701. doi: 10.1063/1.4948638.

The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles.

The Journal of chemical physics

Sung Sakong, Katrin Forster-Tonigold, Axel Groß

Affiliations

  1. Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.
  2. Helmholtz Institute Ulm (HIU), Electrochemical Energy Storage, 89069 Ulm, Germany.

PMID: 27208959 DOI: 10.1063/1.4948638

Abstract

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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