A theoretical study of adsorption on iron sulfides towards nanoparticles modeling

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

A theoretical study of adsorption on iron sulfides towards nanoparticles modeling

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

A theoretical study of adsorption on iron sulfides towards nanoparticles modeling

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA18-25128S" target="_blank" >GA18-25128S: Výpočetní materiálové inženýrství dvojdimenzionálních krystalů a van der Waalsových heterostruktur</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

PHYS CHEM CHEM PHYS

ISSN

1463-9076

e-ISSN

—

Svazek periodika

22

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

23258-23267

Kód UT WoS článku

000581596800040

EID výsledku v databázi Scopus

2-s2.0-85094221805