Effect of Surface Chemistry on Water Interaction with Cu(111)

Andrew C. Antony, Tao Liang, Sneha A. Akhade, Michael John Janik, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The interfacial dynamics of water in contact with bare, oxidized, and hydroxylated copper surfaces are examined using classical molecular dynamics (MD) simulations. A third-generation charge-optimized many-body (COMB3) potential is used in the MD simulations to investigate the adsorption of water molecules on Cu(111), and the results are compared to the findings of density functional theory (DFT) calculations. The adsorption energies and structures predicted by COMB3 are generally consistent with those determined with DFT. The COMB3 potential is then used to investigate the wetting behavior of water nanodroplets on Cu(111) at 20, 130, and 300 K. At room temperature, the simulations predict that the spreading rate of the base radius, R0, of a water droplet with a diameter of about 1.5 nm exhibits a spreading rate of R0 ≈ t0.16 and a final base radius of 3.5 nm. At 20 and 130 K, water droplets are predicted to retain their structure after adsorption on Cu(111) and to undergo minimal spreading in agreement with scanning tunneling microscopy data. When the same water droplet encounters a reconstructed, oxidized Cu(111) surface, the classical MD simulations predict wetting with a spreading rate of R ≈ t0.14 and a final base radius of 3.0 nm. Similarly, our MD simulations predict a spreading rate of R ≈ t0.14 and a final base radius of 2.5 nm when water encounters OH-covered Cu(111). These results indicate that oxidation and hydroxylation cause a reduction in the degree of spreading and final base radius that is directly associated with a decreased spreading rate for water nanodroplets on copper.

Original languageEnglish (US)
Pages (from-to)8061-8070
Number of pages10
JournalLangmuir
Volume32
Issue number32
DOIs
StatePublished - Aug 16 2016

Fingerprint

Surface chemistry
chemistry
Water
water
Molecular dynamics
radii
interactions
molecular dynamics
Computer simulation
Adsorption
simulation
encounters
wetting
adsorption
Density functional theory
Wetting
Copper
density functional theory
copper
Hydroxylation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

Antony, Andrew C. ; Liang, Tao ; Akhade, Sneha A. ; Janik, Michael John ; Phillpot, Simon R. ; Sinnott, Susan B. / Effect of Surface Chemistry on Water Interaction with Cu(111). In: Langmuir. 2016 ; Vol. 32, No. 32. pp. 8061-8070.
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Effect of Surface Chemistry on Water Interaction with Cu(111). / Antony, Andrew C.; Liang, Tao; Akhade, Sneha A.; Janik, Michael John; Phillpot, Simon R.; Sinnott, Susan B.

In: Langmuir, Vol. 32, No. 32, 16.08.2016, p. 8061-8070.

Research output: Contribution to journalArticle

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AU - Antony, Andrew C.

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N2 - The interfacial dynamics of water in contact with bare, oxidized, and hydroxylated copper surfaces are examined using classical molecular dynamics (MD) simulations. A third-generation charge-optimized many-body (COMB3) potential is used in the MD simulations to investigate the adsorption of water molecules on Cu(111), and the results are compared to the findings of density functional theory (DFT) calculations. The adsorption energies and structures predicted by COMB3 are generally consistent with those determined with DFT. The COMB3 potential is then used to investigate the wetting behavior of water nanodroplets on Cu(111) at 20, 130, and 300 K. At room temperature, the simulations predict that the spreading rate of the base radius, R0, of a water droplet with a diameter of about 1.5 nm exhibits a spreading rate of R0 ≈ t0.16 and a final base radius of 3.5 nm. At 20 and 130 K, water droplets are predicted to retain their structure after adsorption on Cu(111) and to undergo minimal spreading in agreement with scanning tunneling microscopy data. When the same water droplet encounters a reconstructed, oxidized Cu(111) surface, the classical MD simulations predict wetting with a spreading rate of R ≈ t0.14 and a final base radius of 3.0 nm. Similarly, our MD simulations predict a spreading rate of R ≈ t0.14 and a final base radius of 2.5 nm when water encounters OH-covered Cu(111). These results indicate that oxidation and hydroxylation cause a reduction in the degree of spreading and final base radius that is directly associated with a decreased spreading rate for water nanodroplets on copper.

AB - The interfacial dynamics of water in contact with bare, oxidized, and hydroxylated copper surfaces are examined using classical molecular dynamics (MD) simulations. A third-generation charge-optimized many-body (COMB3) potential is used in the MD simulations to investigate the adsorption of water molecules on Cu(111), and the results are compared to the findings of density functional theory (DFT) calculations. The adsorption energies and structures predicted by COMB3 are generally consistent with those determined with DFT. The COMB3 potential is then used to investigate the wetting behavior of water nanodroplets on Cu(111) at 20, 130, and 300 K. At room temperature, the simulations predict that the spreading rate of the base radius, R0, of a water droplet with a diameter of about 1.5 nm exhibits a spreading rate of R0 ≈ t0.16 and a final base radius of 3.5 nm. At 20 and 130 K, water droplets are predicted to retain their structure after adsorption on Cu(111) and to undergo minimal spreading in agreement with scanning tunneling microscopy data. When the same water droplet encounters a reconstructed, oxidized Cu(111) surface, the classical MD simulations predict wetting with a spreading rate of R ≈ t0.14 and a final base radius of 3.0 nm. Similarly, our MD simulations predict a spreading rate of R ≈ t0.14 and a final base radius of 2.5 nm when water encounters OH-covered Cu(111). These results indicate that oxidation and hydroxylation cause a reduction in the degree of spreading and final base radius that is directly associated with a decreased spreading rate for water nanodroplets on copper.

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