A theoretical study of adsorption on iron sulfides towards nanoparticles modeling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F20%3AA210267R" target="_blank" >RIV/61988987:17310/20:A210267R - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D0CP02988B" target="_blank" >https://doi.org/10.1039/D0CP02988B</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/D0CP02988B" target="_blank" >10.1039/D0CP02988B</a>
Alternative languages
Result language
angličtina
Original language name
A theoretical study of adsorption on iron sulfides towards nanoparticles modeling
Original language description
Surface modification of zero-valent iron (nZVI) nanoparticles, which are frequently used in the removal of chlorinated hydrocarbons from contaminated groundwater, can increase their surface stability without significant loss of reactivity. Sulfidation is a process, during which a thin iron sulfide phases are formed on the nZVI particles. In this work, the adsorption capability of two iron sulfide minerals (mackinawite and pyrite) and ZVI with respect to two small polar molecules (H2O and H2S) and trichloroethylene (TCE) was modeled by using the quantum mechanics (QM) approach. High-level QM methods used on cluster models served for benchmarking and validation of density functional theory methods used on periodic slab models of the (001) surfaces of iron sulfides and the (111) surface of ZVI. This careful computational treatment was necessary for achieving reliable results because modeled iron containing compounds represent computationally demanding systems. The results showed that adsorption was strongly affected by surface topology, accessibility of surface sites, and the shape of adsorbed molecular species. The mackinawite surface is practically hydrophobic having weak interactions with polar molecules (about -5/-6 kcal/mol), in contrast to the surfaces of pyrite and ZVI (adsorption energies are about three times larger). On the other hand, adsorption of weakly polar planar TCE molecule is relatively strong and similar for all three surfaces (in a range of -11 to -17 kcal/mol). Moreover, it was shown that the dominant component of the adsorption energy of TCE had origin in dispersion interactions, which were less important for small polar molecules.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA18-25128S" target="_blank" >GA18-25128S: Computational Materials Science of Two Dimensional Crystals and van der Waals Heterostructures</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
PHYS CHEM CHEM PHYS
ISSN
1463-9076
e-ISSN
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Volume of the periodical
22
Issue of the periodical within the volume
40
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
23258-23267
UT code for WoS article
000581596800040
EID of the result in the Scopus database
2-s2.0-85094221805