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

Sapunar, Marin; Meyer, Mackenzie; Ambalampitiya, Harindranath B.; Kushner, Mark J.; Mašín, Zdeněk (2024) Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances. Physical Chemistry Chemical Physics, 26 (40). pp. 26037-26050. ISSN 1463-9076

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	per- and polyfluoroalkyl substances ; plasma modelling ; scattering theory ; electron energy loss spectroscopy ; born approximation
Subjects:	NATURAL SCIENCES > Chemistry NATURAL SCIENCES > Chemistry > Physical Chemistry
Divisions:	Division of Physical Chemistry
Depositing User:	Marin Sapunar
Date Deposited:	24 Apr 2025 12:55
URI:	http://fulir.irb.hr/id/eprint/9741
DOI:	10.1039/d4cp01911c

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