Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F04%3A00340730" target="_blank" >RIV/67985858:_____/04:00340730 - 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

Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments

Popis výsledku v původním jazyce

Molecular dynamics simulations were conducted to characterize the microstructure of the interface between aqueous solutions and the (110) surface of rutile (alpha-TiO2) for hydroxylated and nonhydroxylated surfaces, each either neutral or negatively charged. The fully atomistic description of the rutile surface and its interactions with the fluid phase was based on ab initio calculations, while the aqueous phase was described by the SPC/E model and existing parameterizations for Rb+, Na+, Sr2+, Zn2+, Ca2+, and Cl- ions. Simulation results agree very well with X-ray standing wave and crystal truncation rod studies of the inner sphere adsorption sites of the cations Rb+ and Sr2+. MD and X-ray results for Zn2+ adsorption are qualitatively consistent, butimportant differences in adsorption heights are discussed. The hydroxylated surface gives better agreement with experiments than the nonhydroxylated surface, and is therefore inferred to be the dominant surface.

Název v anglickém jazyce

Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments

Popis výsledku anglicky

Molecular dynamics simulations were conducted to characterize the microstructure of the interface between aqueous solutions and the (110) surface of rutile (alpha-TiO2) for hydroxylated and nonhydroxylated surfaces, each either neutral or negatively charged. The fully atomistic description of the rutile surface and its interactions with the fluid phase was based on ab initio calculations, while the aqueous phase was described by the SPC/E model and existing parameterizations for Rb+, Na+, Sr2+, Zn2+, Ca2+, and Cl- ions. Simulation results agree very well with X-ray standing wave and crystal truncation rod studies of the inner sphere adsorption sites of the cations Rb+ and Sr2+. MD and X-ray results for Zn2+ adsorption are qualitatively consistent, butimportant differences in adsorption heights are discussed. The hydroxylated surface gives better agreement with experiments than the nonhydroxylated surface, and is therefore inferred to be the dominant surface.

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

108

Číslo periodika v rámci svazku

32

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

000223182900029

EID výsledku v databázi Scopus

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