Adsorpce vody na povrchy TiO2 a SnO2: Molekulárně dynamická studie

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F08%3A00309236" target="_blank" >RIV/67985858:_____/08:00309236 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption of Water on TiO2 and SnO2 Surfaces: Molecular Dynamics Study

Popis výsledku v původním jazyce

The structure and thermodynamics of water adsorbed at the surface of rutile and cassiterite were studied by means of molecular dynamics simulations. To investigate the effect of surface water dissociation on the adsorption, two extreme cases of completely hydroxylated and nonhydroxylated surfaces were considered. Density distributions and adsorption Helmholtz free energies of water for different types of surfaces were compared and related to thermal gravimetric analysis data from literature. We found that the dissociation of water in the first layer considerably changes the affinity of additional water to the surface, weakening hydrogen bonding between the first and second layer and strengthening cohesion between the second and third layer. Comparisonwith experiments indicates that water dissociates on cassiterite while it stays associated on rutile. The degree of dissociation in the first layer is not strongly affected by the adsorption of additional water.

Název v anglickém jazyce

Adsorption of Water on TiO2 and SnO2 Surfaces: Molecular Dynamics Study

Popis výsledku anglicky

The structure and thermodynamics of water adsorbed at the surface of rutile and cassiterite were studied by means of molecular dynamics simulations. To investigate the effect of surface water dissociation on the adsorption, two extreme cases of completely hydroxylated and nonhydroxylated surfaces were considered. Density distributions and adsorption Helmholtz free energies of water for different types of surfaces were compared and related to thermal gravimetric analysis data from literature. We found that the dissociation of water in the first layer considerably changes the affinity of additional water to the surface, weakening hydrogen bonding between the first and second layer and strengthening cohesion between the second and third layer. Comparisonwith experiments indicates that water dissociates on cassiterite while it stays associated on rutile. The degree of dissociation in the first layer is not strongly affected by the adsorption of additional water.

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

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Collection of Czechoslovak Chemical Communications

ISSN

0010-0765

e-ISSN

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Svazek periodika

73

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

15

Strana od-do

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Kód UT WoS článku

256753400009

EID výsledku v databázi Scopus

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