The Ice Bilayer on Pt(111): Nucleation, Structure and Melting

Morgenstern, Markus; Müller, J. E.; Michely, Thomas; Comşa, George

doi:10.1524/zpch.1997.198.part_1_2.043

Cited by 127 publications

(102 citation statements)

References 22 publications

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“…Using a temperature programmed desorption (TPD) and spectroscopic methods (XPS, UPS), Sexton and Hughes, obtained the adsorption energy of water on Pt(111) is 0.412 eV [48]. However, for the case of (111) surface index, our result of the atop position as the most preferential adsorption site is in agreement with STM results by Morgenstern et al [23,49]. The weakest interaction strength of H2O/Pt(111) compared to Pt(100) and Pt(110) indicates the most unflavored water dissociation at the Pt(111) surface.…”

Section: Resultssupporting

confidence: 90%

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

et al. 2018

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We report the different way to explain the nature of water molecule (H2O) adsorption on the platinum (Pt) surfaces with low Miller index, i.e., (100), (110) ABSTRAK Kami melaporkan cara yang berbeda dalam menjelaskan adsorpsi molekul air (H2O) pada permukaan platina (Pt) dengan indeks-indeks Miller rendah, yaitu (100), (110), dan (111). Pada riset ini digunakan perhitunganperhitungan berbasis teori fungsional kerapatan (DFT) untuk menganalisis hubungan antara kekuatan ikatan antara air-permukaan

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Section: Resultssupporting

confidence: 90%

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

et al. 2018

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“…26 -29 Although only a small amount of electron density of states around the Fermi level is present on the O atoms, the results illustrate that the water molecules from the adlayer closest to the metal surface can play an active role in electron transfer reactions and should not be considered as a simple dielectric but as a conductive medium. These results are also in agreement with the experimental observations of Morgenstern et al, 28 who reported that water adsorbed on Pt͑111͒ appears as an elevation to the STM and therefore must be capable of conducting electric current.…”

Section: Electronic Structure Around the Fermi Levelconductivity Osupporting

confidence: 92%

“…18,20 A number of other studies considering electron transfer through the interface have also indicated that a water layer on a metal surface possesses an apparent conductivity due to a mixing of oxygen electronic states with the d band of the metal substrate. 28 This experimentally observed phenomenon, for which there is still only a limited theoretical description, can only be modeled using first-principles simulation techniques.…”

Section: Introductionmentioning

confidence: 99%

“…The electronic structure of the system will also be evaluated, relating the results to the scanning tunneling microscopy ͑STM͒ experimental data of Morgenstern et al, 28 who observed that the H 2 O bilayer adsorbed on a Pt͑111͒ surface appears as an elevation to the STM. The authors assumed a metallic conductivity of the bilayer, i.e., it is capable of conducting electric current, and supported their experimental data with first-principles computational results.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio studies of a water layer at transition metal surfaces

Vassilev

Santen

Koper

2005

The Journal of Chemical Physics

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This paper presents a detailed study of a water adlayer adsorbed on Pt(111) and Rh(111) surfaces using periodic density functional theory methods. The interaction between the metal surface and the water molecules is assessed from molecular dynamics simulation data and single point electronic structure calculations of selected configurations. It is argued that the electron bands around the Fermi level of the metal substrate extend over the water adlayer. As a consequence in the presence of the water layer the surface as a whole still maintains its metallic conductivity—a result of a crucial importance for understanding the process of electron transfer through the water/metal interface and electrochemical reactions in particular. Our results also indicate that there exists a weak bond between the hydrogen of the water and the Rh metal atoms as opposed to the widespread (classical) models based on purely repulsive interaction. This suggests that the commonly used classical interactions potentials adopted for large scale molecular dynamics simulations of water/metal interfaces may need revision. Two adsorption models of water on transition metals with the OH bonds pointing towards or away of the surface are also examined. It is shown that due to the very close values of their adsorption energies one should consider the real structure of water on the surface as a mixture of these simple “up” and “down” models. A model for the structure of the adsorbed water layer on Rh(111) is proposed in terms of statistical averages from molecular dynamics simulations.

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“…amorphous ice [18,19,20,21,22,8], premelted [23,24,25] and solid [26,27,28] surfaces and adsorbed overlayers. The correct description of such systems is in many cases beyond the computational capabilities of available ab initio methods.…”

Section: Introductionmentioning

confidence: 99%

A transferable H2O interaction potential based on a single center multipole expansion: SCME

Wikfeldt

Batista

Vila

et al. 2013

Phys. Chem. Chem. Phys.

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Abstract. A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule to avoid the introduction of monopoles. This single center approach turns out to converge and give close agreement with ab initio calculations when carried out up to and including the hexadecapole. Both dipole and quadrupole polarizability is included. All parameters in the electrostatic interaction as well as the dispersion interaction are taken from ab initio calculations or experimental measurements of a single water molecule. The repulsive part of the interaction is parametrized to fit ab initio calculations of small water clusters and experimental measurements of ice I h . The parametrized potential function was then used to simulate liquid water and the results agree well with experiment, even better than simulations using some of the point charge potentials fitted to liquid water. The evaluation of the new interaction potential for condensed phases is fast because point charges are not present and the interaction can, to a good approximation, be truncated at a finite range.

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The Ice Bilayer on Pt(111): Nucleation, Structure and Melting

Cited by 127 publications

References 22 publications

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

Ab initio studies of a water layer at transition metal surfaces

A transferable H2O interaction potential based on a single center multipole expansion: SCME

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