Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10491460" target="_blank" >RIV/00216208:11320/24:10491460 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=U3fkSxxPHp" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=U3fkSxxPHp</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4cp01911c" target="_blank" >10.1039/d4cp01911c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances

Popis výsledku v původním jazyce

Plasma treatment of per- and polyfluoroalkyl substances (PFAS) contaminated water is a potentially energy efficient remediation method. In this treatment, an atmospheric pressure plasma interacts with surface-resident PFAS molecules. Developing a reaction mechanism and modeling of plasma-PFAS interactions requires fundamental data for electron-molecule reactions. In this paper, we present results of electron scattering calculations, potential energy landscapes and their implications for plasma modelling of a dielectric barrier discharge in PFAS contaminated gases, a first step towards modelling of plasma-water-PFAS intereactions. It is found that the plasma degradation of PFAS is dominated by dissociative electron attachment with the importance of other contributing processes varying depending on the molecule. All molecules posses a large number of shape resonances - transient negative ion states - from near-threshold up to ionization threshold. These states lie in the region of the most probable electron energies in the plasma (4-5 eV) and consequently are expected to further enhance the fragmentation dynamics in both dissociative attachment and dissociative excitation. PFAS degradation in a plasma is modeled by combining calculations of electron impact excitation cross sections and molecular decomposition pathways in a 0-dimensional plasma chemistry model.

Název v anglickém jazyce

Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances

Popis výsledku anglicky

Plasma treatment of per- and polyfluoroalkyl substances (PFAS) contaminated water is a potentially energy efficient remediation method. In this treatment, an atmospheric pressure plasma interacts with surface-resident PFAS molecules. Developing a reaction mechanism and modeling of plasma-PFAS interactions requires fundamental data for electron-molecule reactions. In this paper, we present results of electron scattering calculations, potential energy landscapes and their implications for plasma modelling of a dielectric barrier discharge in PFAS contaminated gases, a first step towards modelling of plasma-water-PFAS intereactions. It is found that the plasma degradation of PFAS is dominated by dissociative electron attachment with the importance of other contributing processes varying depending on the molecule. All molecules posses a large number of shape resonances - transient negative ion states - from near-threshold up to ionization threshold. These states lie in the region of the most probable electron energies in the plasma (4-5 eV) and consequently are expected to further enhance the fragmentation dynamics in both dissociative attachment and dissociative excitation. PFAS degradation in a plasma is modeled by combining calculations of electron impact excitation cross sections and molecular decomposition pathways in a 0-dimensional plasma chemistry model.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GJ20-15548Y" target="_blank" >GJ20-15548Y: Nové mechanizmy požkození DNA působením elektronů a ultrafialového záření</a><br>

Návaznosti

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

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

26

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

26037-26050

Kód UT WoS článku

001327186100001

EID výsledku v databázi Scopus

2-s2.0-85206289430