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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - 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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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