Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments
The result's identifiers
Result code in 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>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments
Original language description
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.
Czech name
—
Czech description
—
Classification
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
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
—
Volume of the periodical
108
Issue of the periodical within the volume
32
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
—
UT code for WoS article
000223182900029
EID of the result in the Scopus database
—