Comment on "structure and dynamics of liquid water on rutile TiO 2 (110)"

David J. Wesolowski, Jorge O. Sofo, Andrei V. Bandura, Zhan Zhang, Eugene Mamontov, Milan Předota, Nitin Kumar, James D. Kubicki, Paul R.C. Kent, Lukas Vlcek, Michael L. MacHesky, Paul A. Fenter, Peter T. Cummings, Lawrence M. Anovitz, Adam A. Skelton, Jörgen Rosenqvist

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

35 Цитирования (Scopus)

Выдержка

Liu and co-workers discussed the long-standing debate regarding whether H 2 O molecules on the defect-free (110) surface of rutile (α-TiO 2 ) sorb associatively, or there is dissociation of some or all first-layer water to produce hydroxyl surface sites. They conducted static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations using a range of cell configurations and functionals. We have reproduced their static DFT calculations of the influence of crystal slab thickness on water sorption energies. However, we disagree with several assertions made by these authors: (a) that second-layer water structuring and hydrogen bonding to surface oxygens and adsorbed water molecules are ''weak''; (b) that translational diffusion of water molecules in direct contact with the surface approaches that of bulk liquid water; and (c) that there is no dissociation of adsorbed water at this surface in contact with liquid water. These assertions directly contradict our published work, which compared synchrotron x-ray crystal truncation rod, second harmonic generation, quasielastic neutron scattering, surface charge titration, and classical MD simulations of rutile (110) single-crystal surfaces and (110)-dominated powders in contact with bulk water, and (110)-dominated rutile nanoparticles with several monolayers of adsorbed water.

Язык оригиналаанглийский
Номер статьи167401
ЖурналPhysical Review B - Condensed Matter and Materials Physics
Том85
Номер выпуска16
DOI
СостояниеОпубликовано - 5 апр 2012

Отпечаток

rutile
Water
Liquids
liquids
water
Density functional theory
density functional theory
Contacts (fluid mechanics)
Molecules
titanium dioxide
dissociation
Single crystal surfaces
molecules
Crystals
Surface charge
Harmonic generation
Neutron scattering
Synchrotrons
Titration
crystal surfaces

Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Физика конденсатов

Цитировать

Wesolowski, David J. ; Sofo, Jorge O. ; Bandura, Andrei V. ; Zhang, Zhan ; Mamontov, Eugene ; Předota, Milan ; Kumar, Nitin ; Kubicki, James D. ; Kent, Paul R.C. ; Vlcek, Lukas ; MacHesky, Michael L. ; Fenter, Paul A. ; Cummings, Peter T. ; Anovitz, Lawrence M. ; Skelton, Adam A. ; Rosenqvist, Jörgen. / Comment on "structure and dynamics of liquid water on rutile TiO 2 (110)". В: Physical Review B - Condensed Matter and Materials Physics. 2012 ; Том 85, № 16.
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title = "Comment on {"}structure and dynamics of liquid water on rutile TiO 2 (110){"}",
abstract = "Liu and co-workers discussed the long-standing debate regarding whether H 2 O molecules on the defect-free (110) surface of rutile (α-TiO 2 ) sorb associatively, or there is dissociation of some or all first-layer water to produce hydroxyl surface sites. They conducted static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations using a range of cell configurations and functionals. We have reproduced their static DFT calculations of the influence of crystal slab thickness on water sorption energies. However, we disagree with several assertions made by these authors: (a) that second-layer water structuring and hydrogen bonding to surface oxygens and adsorbed water molecules are ''weak''; (b) that translational diffusion of water molecules in direct contact with the surface approaches that of bulk liquid water; and (c) that there is no dissociation of adsorbed water at this surface in contact with liquid water. These assertions directly contradict our published work, which compared synchrotron x-ray crystal truncation rod, second harmonic generation, quasielastic neutron scattering, surface charge titration, and classical MD simulations of rutile (110) single-crystal surfaces and (110)-dominated powders in contact with bulk water, and (110)-dominated rutile nanoparticles with several monolayers of adsorbed water.",
author = "Wesolowski, {David J.} and Sofo, {Jorge O.} and Bandura, {Andrei V.} and Zhan Zhang and Eugene Mamontov and Milan Předota and Nitin Kumar and Kubicki, {James D.} and Kent, {Paul R.C.} and Lukas Vlcek and MacHesky, {Michael L.} and Fenter, {Paul A.} and Cummings, {Peter T.} and Anovitz, {Lawrence M.} and Skelton, {Adam A.} and J{\"o}rgen Rosenqvist",
year = "2012",
month = "4",
day = "5",
doi = "10.1103/PhysRevB.85.167401",
language = "English",
volume = "85",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
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Wesolowski, DJ, Sofo, JO, Bandura, AV, Zhang, Z, Mamontov, E, Předota, M, Kumar, N, Kubicki, JD, Kent, PRC, Vlcek, L, MacHesky, ML, Fenter, PA, Cummings, PT, Anovitz, LM, Skelton, AA & Rosenqvist, J 2012, 'Comment on "structure and dynamics of liquid water on rutile TiO 2 (110)"', Physical Review B - Condensed Matter and Materials Physics, том. 85, № 16, 167401. https://doi.org/10.1103/PhysRevB.85.167401

Comment on "structure and dynamics of liquid water on rutile TiO 2 (110)". / Wesolowski, David J.; Sofo, Jorge O.; Bandura, Andrei V.; Zhang, Zhan; Mamontov, Eugene; Předota, Milan; Kumar, Nitin; Kubicki, James D.; Kent, Paul R.C.; Vlcek, Lukas; MacHesky, Michael L.; Fenter, Paul A.; Cummings, Peter T.; Anovitz, Lawrence M.; Skelton, Adam A.; Rosenqvist, Jörgen.

В: Physical Review B - Condensed Matter and Materials Physics, Том 85, № 16, 167401, 05.04.2012.

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

TY - JOUR

T1 - Comment on "structure and dynamics of liquid water on rutile TiO 2 (110)"

AU - Wesolowski, David J.

AU - Sofo, Jorge O.

AU - Bandura, Andrei V.

AU - Zhang, Zhan

AU - Mamontov, Eugene

AU - Předota, Milan

AU - Kumar, Nitin

AU - Kubicki, James D.

AU - Kent, Paul R.C.

AU - Vlcek, Lukas

AU - MacHesky, Michael L.

AU - Fenter, Paul A.

AU - Cummings, Peter T.

AU - Anovitz, Lawrence M.

AU - Skelton, Adam A.

AU - Rosenqvist, Jörgen

PY - 2012/4/5

Y1 - 2012/4/5

N2 - Liu and co-workers discussed the long-standing debate regarding whether H 2 O molecules on the defect-free (110) surface of rutile (α-TiO 2 ) sorb associatively, or there is dissociation of some or all first-layer water to produce hydroxyl surface sites. They conducted static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations using a range of cell configurations and functionals. We have reproduced their static DFT calculations of the influence of crystal slab thickness on water sorption energies. However, we disagree with several assertions made by these authors: (a) that second-layer water structuring and hydrogen bonding to surface oxygens and adsorbed water molecules are ''weak''; (b) that translational diffusion of water molecules in direct contact with the surface approaches that of bulk liquid water; and (c) that there is no dissociation of adsorbed water at this surface in contact with liquid water. These assertions directly contradict our published work, which compared synchrotron x-ray crystal truncation rod, second harmonic generation, quasielastic neutron scattering, surface charge titration, and classical MD simulations of rutile (110) single-crystal surfaces and (110)-dominated powders in contact with bulk water, and (110)-dominated rutile nanoparticles with several monolayers of adsorbed water.

AB - Liu and co-workers discussed the long-standing debate regarding whether H 2 O molecules on the defect-free (110) surface of rutile (α-TiO 2 ) sorb associatively, or there is dissociation of some or all first-layer water to produce hydroxyl surface sites. They conducted static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations using a range of cell configurations and functionals. We have reproduced their static DFT calculations of the influence of crystal slab thickness on water sorption energies. However, we disagree with several assertions made by these authors: (a) that second-layer water structuring and hydrogen bonding to surface oxygens and adsorbed water molecules are ''weak''; (b) that translational diffusion of water molecules in direct contact with the surface approaches that of bulk liquid water; and (c) that there is no dissociation of adsorbed water at this surface in contact with liquid water. These assertions directly contradict our published work, which compared synchrotron x-ray crystal truncation rod, second harmonic generation, quasielastic neutron scattering, surface charge titration, and classical MD simulations of rutile (110) single-crystal surfaces and (110)-dominated powders in contact with bulk water, and (110)-dominated rutile nanoparticles with several monolayers of adsorbed water.

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U2 - 10.1103/PhysRevB.85.167401

DO - 10.1103/PhysRevB.85.167401

M3 - Review article

AN - SCOPUS:84860265468

VL - 85

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

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M1 - 167401

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