With a little help from our (AI) friend: A general transition state sampling method for tropospheric hydrogen abstraction reactions

Viegas, Luís P.; Galvão, Breno R.L.

doi:10.1016/j.atmosenv.2024.120515

Atmospheric Environment

2024

DOI: 10.1016/j.atmosenv.2024.120515

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With a little help from our (AI) friend: A general transition state sampling method for tropospheric hydrogen abstraction reactions

Luís P. Viegas,

Breno R.L. Galvão

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Atmospheric Oxidation of PFAS by Hydroxyl Radical: A Density Functional Theory Study

Dooley,

Nixon,

Payton

et al. 2024

ACS EST Air

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Per- and polyfluoroalkyl substances (PFAS) are persistent, widely spread, and harmful pollutants. They can travel through the air, be transformed by radicals, and deposit into water or onto surfaces. They enter the atmosphere via direct emission, degradation of precursors, or aerosol formation. A recent investigation found novel compounds in rainwater, meaning PFAS may undergo transformations in the atmosphere. These transformations might exhibit distinct behavior compared to more well-researched reactions, creating difficulties in the identification of any new compounds being produced. Using density functional theory (DFT), we simulated reactions of PFAS with a major atmospheric radical, the hydroxyl radical, revealing activation energies and other thermodynamic insights. The activation energies aid in predicting likely reactions and understanding speciation. Identifying new species can guide future analyses and remediation efforts. We focused on the nine most widely studied families of PFAS, finding that radical abstraction along the alkyl chain is favored over functional groups regardless of chain length. These results establish a new foundation for understanding PFAS transformations in the atmosphere, especially when decarboxylation is not followed.

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Atmospheric Oxidation of PFAS by Hydroxyl Radical: A Density Functional Theory Study

Dooley,

Nixon,

Payton

et al. 2024

ACS EST Air

View full text Add to dashboard Cite

show abstract

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With a little help from our (AI) friend: A general transition state sampling method for tropospheric hydrogen abstraction reactions

Cited by 1 publication

References 69 publications

Atmospheric Oxidation of PFAS by Hydroxyl Radical: A Density Functional Theory Study

Atmospheric Oxidation of PFAS by Hydroxyl Radical: A Density Functional Theory Study

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