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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

<a href="/en/project/GJ20-15548Y" target="_blank" >GJ20-15548Y: New mechanisms of damage of DNA driven by electrons and ultraviolet light.</a><br>

Continuities

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

Publication year

2024

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

26

Issue of the periodical within the volume

40

Country of publishing house

GB - UNITED KINGDOM

Number of pages

14

Pages from-to

26037-26050

UT code for WoS article

001327186100001

EID of the result in the Scopus database

2-s2.0-85206289430