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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

1098-0121

e-ISSN

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Svazek periodika

85

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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