The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

Jiabo Le, Angel Cuesta Ciscar, Jun Cheng

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Abstract

We simulated a series of transition metal-water interfaces, namely Pt(111), Au(111), Pd(111) and Ag(111), by density functional theory based molecular dynamics, and found some common structural features for the surface water on different transition metal surfaces. Firstly, there exists a pronounced adsorption layer within ∼5 ˚A distance from metal surfaces , in which three main water species with different orientations (watA, watB-down and watB-up) could be identified. WatA and watB-down show a lower degree of hydrogen bonding, due to their interaction with the metal surface via one of the lone pairs of the oxygen atoms and via one of their H atoms, respectively. While, watB-up has an almost full coordination shell, indicating it not only forms hydrogen bonds in the adsorption layer, but also with the non-surface water. As expected, the honeycomb-like bilayer model used as the starting point of the simulation was destructed into irregular patterns after ∼10 ps of molecular dynamics simulations, and the surface water coverage concomitantly increases from 0.66 ML to ∼0.8 ML.
Original languageEnglish
Pages (from-to)87-94
Number of pages8
JournalJournal of Electroanalytical Chemistry
Volume819
Early online date9 Sep 2017
DOIs
Publication statusPublished - 15 Jun 2018

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Density functional theory
Molecular dynamics
Metals
Surface waters
Transition metals
Water
Hydrogen bonds
Adsorption
Atoms
Oxygen
Computer simulation

Keywords

  • metal water interface
  • DFTMD
  • Water structure

Cite this

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title = "The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics",
abstract = "We simulated a series of transition metal-water interfaces, namely Pt(111), Au(111), Pd(111) and Ag(111), by density functional theory based molecular dynamics, and found some common structural features for the surface water on different transition metal surfaces. Firstly, there exists a pronounced adsorption layer within ∼5 ˚A distance from metal surfaces , in which three main water species with different orientations (watA, watB-down and watB-up) could be identified. WatA and watB-down show a lower degree of hydrogen bonding, due to their interaction with the metal surface via one of the lone pairs of the oxygen atoms and via one of their H atoms, respectively. While, watB-up has an almost full coordination shell, indicating it not only forms hydrogen bonds in the adsorption layer, but also with the non-surface water. As expected, the honeycomb-like bilayer model used as the starting point of the simulation was destructed into irregular patterns after ∼10 ps of molecular dynamics simulations, and the surface water coverage concomitantly increases from 0.66 ML to ∼0.8 ML.",
keywords = "metal water interface, DFTMD, Water structure",
author = "Jiabo Le and {Cuesta Ciscar}, Angel and Jun Cheng",
note = "J. Le thanks the College of Physical Sciences, University of Aberdeen for a PhD studentship. Calculations were performed on ARCHER, the UK’s high end computing resource, as part of a grant to the UKCP consortium, and on the computing cluster Maxwell at the University of Aberdeen. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grants No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.",
year = "2018",
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T1 - The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

AU - Le, Jiabo

AU - Cuesta Ciscar, Angel

AU - Cheng, Jun

N1 - J. Le thanks the College of Physical Sciences, University of Aberdeen for a PhD studentship. Calculations were performed on ARCHER, the UK’s high end computing resource, as part of a grant to the UKCP consortium, and on the computing cluster Maxwell at the University of Aberdeen. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grants No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.

PY - 2018/6/15

Y1 - 2018/6/15

N2 - We simulated a series of transition metal-water interfaces, namely Pt(111), Au(111), Pd(111) and Ag(111), by density functional theory based molecular dynamics, and found some common structural features for the surface water on different transition metal surfaces. Firstly, there exists a pronounced adsorption layer within ∼5 ˚A distance from metal surfaces , in which three main water species with different orientations (watA, watB-down and watB-up) could be identified. WatA and watB-down show a lower degree of hydrogen bonding, due to their interaction with the metal surface via one of the lone pairs of the oxygen atoms and via one of their H atoms, respectively. While, watB-up has an almost full coordination shell, indicating it not only forms hydrogen bonds in the adsorption layer, but also with the non-surface water. As expected, the honeycomb-like bilayer model used as the starting point of the simulation was destructed into irregular patterns after ∼10 ps of molecular dynamics simulations, and the surface water coverage concomitantly increases from 0.66 ML to ∼0.8 ML.

AB - We simulated a series of transition metal-water interfaces, namely Pt(111), Au(111), Pd(111) and Ag(111), by density functional theory based molecular dynamics, and found some common structural features for the surface water on different transition metal surfaces. Firstly, there exists a pronounced adsorption layer within ∼5 ˚A distance from metal surfaces , in which three main water species with different orientations (watA, watB-down and watB-up) could be identified. WatA and watB-down show a lower degree of hydrogen bonding, due to their interaction with the metal surface via one of the lone pairs of the oxygen atoms and via one of their H atoms, respectively. While, watB-up has an almost full coordination shell, indicating it not only forms hydrogen bonds in the adsorption layer, but also with the non-surface water. As expected, the honeycomb-like bilayer model used as the starting point of the simulation was destructed into irregular patterns after ∼10 ps of molecular dynamics simulations, and the surface water coverage concomitantly increases from 0.66 ML to ∼0.8 ML.

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