Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Sharma S. R. K. C. Yamijala; Ravindra Shinde; Bryan M. Wong

doi:10.1039/C9CP06797C

Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Sharma S. R. K. C. Yamijala, Ravindra Shinde, Bryan M. Wong^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

46 Citations (Scopus)

Abstract

Per- and polyfluoroalkyl substances (PFASs) are synthetic chemicals that are harmful to both the environment and human health. Using self-interaction-corrected Born–Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons. In particular, we show that the initial phase of the degradation involves the transformation of an alkane-type C–C bond into an alkene-type C[double bond, length as m-dash]C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.

Original language	English
Pages (from-to)	6804-6808
Journal	Physical chemistry chemical physics
Volume	22
Issue number	13
Early online date	22 Jan 2020
DOIs	https://doi.org/10.1039/C9CP06797C
Publication status	Published - 7 Apr 2020
Externally published	Yes

Keywords

n/a OA procedure

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1039/C9CP06797C

46 Citations
1 Preprint

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons
Yamijala, S., Shinde, R. & Wong, B., 20 Jan 2020, ChemRxiv.
Research output: Working paper › Preprint › Academic

Cite this

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abstract = "Per- and polyfluoroalkyl substances (PFASs) are synthetic chemicals that are harmful to both the environment and human health. Using self-interaction-corrected Born–Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons. In particular, we show that the initial phase of the degradation involves the transformation of an alkane-type C–C bond into an alkene-type C[double bond, length as m-dash]C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.",

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AB - Per- and polyfluoroalkyl substances (PFASs) are synthetic chemicals that are harmful to both the environment and human health. Using self-interaction-corrected Born–Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons. In particular, we show that the initial phase of the degradation involves the transformation of an alkane-type C–C bond into an alkene-type C[double bond, length as m-dash]C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.

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JF - Physical chemistry chemical physics

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ER -

Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Abstract

Keywords

UN SDGs

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Research output

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Cite this