Comment on "Structure and dynamics of liquid water on rutile TiO2(110)"

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F12%3A43890294" target="_blank" >RIV/60076658:12310/12:43890294 - isvavai.cz</a>

Result on the web

<a href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.167401" target="_blank" >http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.167401</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.85.167401" target="_blank" >10.1103/PhysRevB.85.167401</a>

Result language

angličtina

Original language name

Comment on "Structure and dynamics of liquid water on rutile TiO2(110)"

Original language description

Liu and co-workers [Phys. Rev. B 82, 161415 (2010)] discussed the long-standing debate regarding whether H2O molecules on the defect-free (110) surface of rutile (alpha-TiO2) 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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2012

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

85

Issue of the periodical within the volume

16

Country of publishing house

US - UNITED STATES

Number of pages

5

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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