Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F13%3A43885217" target="_blank" >RIV/60076658:12310/13:43885217 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp407124p" target="_blank" >http://dx.doi.org/10.1021/jp407124p</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp407124p" target="_blank" >10.1021/jp407124p</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions

Popis výsledku v původním jazyce

Adsorption of RB+, Na+, Sr2+, and Cl- on hydroxylated (110) rutile surfaces was studied by molecular dynamics (MD) simulations. Our previous work was extended to the range of surface charge densities from -0.2 to +0.1 C/m(2) (from -0.4 to +0.1 C/m(2) forSr2+) and to temperatures of 25, 150, and 250 degrees C. These conditions can be linked to experimental surface charge and pH values from macroscopic titrations of rutile powders with surfaces dominated by 110 crystal planes. Simulations revealed that Na+ and Sr2+ adsorb closer to the surface, shifting from predominately bidentate to tetradentate inner sphere binding with increasing temperature, whereas Rb+ binding is predominately tetradentate at all temperatures. These differences are related to hydration energies, which must be partially overcome for inner-sphere binding and which decrease with increasing temperature and are lowest for Rb+ The interaction of Cl- with the rutile surface is generally less than that for cations because

Název v anglickém jazyce

Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions

Popis výsledku anglicky

Adsorption of RB+, Na+, Sr2+, and Cl- on hydroxylated (110) rutile surfaces was studied by molecular dynamics (MD) simulations. Our previous work was extended to the range of surface charge densities from -0.2 to +0.1 C/m(2) (from -0.4 to +0.1 C/m(2) forSr2+) and to temperatures of 25, 150, and 250 degrees C. These conditions can be linked to experimental surface charge and pH values from macroscopic titrations of rutile powders with surfaces dominated by 110 crystal planes. Simulations revealed that Na+ and Sr2+ adsorb closer to the surface, shifting from predominately bidentate to tetradentate inner sphere binding with increasing temperature, whereas Rb+ binding is predominately tetradentate at all temperatures. These differences are related to hydration energies, which must be partially overcome for inner-sphere binding and which decrease with increasing temperature and are lowest for Rb+ The interaction of Cl- with the rutile surface is generally less than that for cations because

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

117

Číslo periodika v rámci svazku

44

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

22852-22866

Kód UT WoS článku

000326845400044

EID výsledku v databázi Scopus

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