Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Yamijala, Sharma S. R. K. C.; Shinde, Ravindra; Hanasaki, Kota; Ali, Zulfikhar A.; Wong, Bryan M.

doi:10.1016/j.jhazmat.2021.127026

Title: Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Journal Article · 01 February 2022 · Journal of Hazardous Materials

DOI: https://doi.org/10.1016/j.jhazmat.2021.127026 · OSTI ID:1817785

Yamijala, Sharma S. R. K. C.; Shinde, Ravindra; Hanasaki, Kota; Ali, Zulfikhar A.; Wong, Bryan M.

Not Available

View Journal Article

Cite

Export

Save

Research Organization:: Univ. of California, Riverside, CA (United States)

Sponsoring Organization:: National Science Foundation; USDOE

Grant/Contract Number:: SC0016269

OSTI ID:: 1817785

Journal Information:: Journal of Hazardous Materials, Journal Name: Journal of Hazardous Materials Journal Issue: PA Vol. 423; ISSN 0304-3894

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (26)

Orientation Effect in the Low-Energy Electron Attachment to the Apolar Carbon Tetrafluoride Molecule Xia, Lei; Zeng, Xian-Jin; Li, Hong-Kai Angewandte Chemie International Edition, Vol. 52, Issue 3 https://doi.org/10.1002/anie.201206948	journal	November 2012
Photocatalysis Enhanced by External Fields Hu, Cheng; Tu, Shuchen; Tian, Na Angewandte Chemie International Edition, Vol. 60, Issue 30 https://doi.org/10.1002/anie.202009518	journal	January 2021
Electron dynamics with real-time time-dependent density functional theory Provorse, Makenzie R.; Isborn, Christine M. International Journal of Quantum Chemistry, Vol. 116, Issue 10 https://doi.org/10.1002/qua.25096	journal	February 2016
Real-time time-dependent electronic structure theory: Real-time electronic structure theory Goings, Joshua J.; Lestrange, Patrick J.; Li, Xiaosong Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1341	journal	September 2017
Perfluoroalkyl and polyfluoroalkyl substances in consumer products Kotthoff, Matthias; Müller, Josef; Jürling, Heinrich Environmental Science and Pollution Research, Vol. 22, Issue 19 https://doi.org/10.1007/s11356-015-4202-7	journal	February 2015
Femtosecond laser-assisted surface modification of tungsten with 1015 W/cm2 intensity in air and vacuum ambience Trtica, M.; Limpouch, J.; Stasic, J. Applied Surface Science, Vol. 464 https://doi.org/10.1016/j.apsusc.2018.09.074	journal	January 2019
Investigating the biodegradability of perfluorooctanoic acid Liou, J. S-C.; Szostek, B.; DeRito, C. M. Chemosphere, Vol. 80, Issue 2 https://doi.org/10.1016/j.chemosphere.2010.03.009	journal	June 2010
Photocatalytic removal of perfluoroalkyl substances from water and wastewater: Mechanism, kinetics and controlling factors Xu, Bentuo; Ahmed, Mohammad Boshir; Zhou, John L. Chemosphere, Vol. 189 https://doi.org/10.1016/j.chemosphere.2017.09.110	journal	December 2017
Photo enhanced degradation of polyfluoroalkyl and perfluoroalkyl substances Olatunde, Olalekan C.; Kuvarega, Alex T.; Onwudiwe, Damian C. Heliyon, Vol. 6, Issue 12 https://doi.org/10.1016/j.heliyon.2020.e05614	journal	December 2020
Photochemical decomposition of perfluorooctanoic acid mediated by iron in strongly acidic conditions Ohno, Masaki; Ito, Masataka; Ohkura, Ryouichi Journal of Hazardous Materials, Vol. 268 https://doi.org/10.1016/j.jhazmat.2013.12.059	journal	March 2014
Per- and polyfluoroalkyl substances in source and treated drinking waters of the United States Boone, J. Scott; Vigo, Craig; Boone, Tripp Science of The Total Environment, Vol. 653 https://doi.org/10.1016/j.scitotenv.2018.10.245	journal	February 2019
Efficient Reductive Decomposition of Perfluorooctanesulfonate in a High Photon Flux UV/Sulfite System Gu, Yurong; Dong, Wenyi; Luo, Cheng Environmental Science & Technology, Vol. 50, Issue 19 https://doi.org/10.1021/acs.est.6b03261	journal	September 2016
Efficient Photocatalytic PFOA Degradation over Boron Nitride Duan, Lijie; Wang, Bo; Heck, Kimberly Environmental Science & Technology Letters, Vol. 7, Issue 8 https://doi.org/10.1021/acs.estlett.0c00434	journal	June 2020
A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal Raza, Akber; Bardhan, Sharmistha; Xu, Lihua Environmental Science & Technology Letters, Vol. 6, Issue 10 https://doi.org/10.1021/acs.estlett.9b00476	journal	August 2019
Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets Oviedo, M. Belén; Wong, Bryan M. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01019	journal	March 2016
Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas Ilawe, Niranjan V.; Oviedo, M. Belén; Wong, Bryan M. Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00423	journal	July 2017
Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations Rodrı́guez-Borbón, José M.; Kalantar, Amin; Yamijala, Sharma S. R. K. C. Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.9b01284	journal	March 2020
Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials Lian, Chao; Ali, Zulfikhar A.; Kwon, Hyuna The Journal of Physical Chemistry Letters, Vol. 10, Issue 12 https://doi.org/10.1021/acs.jpclett.9b01046	journal	June 2019
Potential-Driven Electron Transfer Lowers the Dissociation Energy of the C–F Bond and Facilitates Reductive Defluorination of Perfluorooctane Sulfonate (PFOS) Su, Yiming; Rao, Unnati; Khor, Chia Miang ACS Applied Materials & Interfaces, Vol. 11, Issue 37 https://doi.org/10.1021/acsami.9b10449	journal	August 2019
A review of the pathways of human exposure to poly- and perfluoroalkyl substances (PFASs) and present understanding of health effects Sunderland, Elsie M.; Hu, Xindi C.; Dassuncao, Clifton Journal of Exposure Science & Environmental Epidemiology, Vol. 29, Issue 2 https://doi.org/10.1038/s41370-018-0094-1	journal	November 2018
Effect of quantum tunneling on the efficiency of excitation energy transfer in plasmonic nanoparticle chain waveguides Ilawe, Niranjan V.; Oviedo, M. Belén; Wong, Bryan M. Journal of Materials Chemistry C, Vol. 6, Issue 22 https://doi.org/10.1039/C8TC01466C	journal	January 2018
Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons Yamijala, Sharma S. R. K. C.; Shinde, Ravindra; Wong, Bryan M. Physical Chemistry Chemical Physics, Vol. 22, Issue 13 https://doi.org/10.1039/C9CP06797C	journal	January 2020
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method Ojanperä, Ari; Havu, Ville; Lehtovaara, Lauri The Journal of Chemical Physics, Vol. 136, Issue 14 https://doi.org/10.1063/1.3700800	journal	April 2012
Perfluoroalkyl Acids: A Review of Monitoring and Toxicological Findings Lau, Christopher; Anitole, Katherine; Hodes, Colette Toxicological Sciences, Vol. 99, Issue 2 https://doi.org/10.1093/toxsci/kfm128	journal	May 2007
Real-space grid implementation of the projector augmented wave method Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035109	journal	January 2005
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996

Similar Records

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

Journal Article · 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1802905

Yamijala, Sharma C.; Shinde, Ravindra; Wong, Bryan M.

Excited-State Densities from Time-Dependent Density Functional Response Theory

Journal Article · 2025 · Journal of Chemical Theory and Computation · OSTI ID:3000749

Baranova, Anna; Maitra, Neepa T.

Joint time-dependent density-functional theory for excited states of electronic systems in solution

Journal Article · 2011 · Physical Review B · OSTI ID:1100866

Lischner, Johannes; Arias, T. A.

Related Subjects

36 MATERIALS SCIENCE
Electronic-excited states
Per- and polyfluoroalkyl substances
Photo-induced degradation
Time-dependent density functional theory

Title: Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Citation Formats

References (26)

Similar Records

Related Subjects