Structural Investigation of the Complexation between Vitamin B12 and Per- and Polyfluoroalkyl Substances: Insights into Degradation using Density Functional Theory DOI

Ashlyn M. Koval,

Glen R. Jenness, Manoj K. Shukla

и другие.

Chemosphere, Год журнала: 2024, Номер 364, С. 143213 - 143213

Опубликована: Авг. 29, 2024

Язык: Английский

Defluorination Mechanisms and Real-Time Dynamics of Per- and Polyfluoroalkyl Substances on Electrified Surfaces DOI Creative Commons
Kamal Sharkas, Bryan M. Wong

Environmental Science & Technology Letters, Год журнала: 2025, Номер 12(2), С. 230 - 236

Опубликована: Фев. 3, 2025

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants found in groundwater sources a wide variety of consumer products. In recent years, electrochemical approaches for the degradation these harmful have garnered significant amount attention due to their efficiency chemical-free modular nature. However, processes occur open, highly non-equilibrium systems, detailed understanding PFAS mechanisms promising technologies is still its infancy. To shed mechanistic insight into complex processes, we present first constant-electrode potential (CEP) quantum calculations on electrified surfaces. These advanced CEP provide new details about intricate electronic that during presence an bias, which cannot be gleaned from conventional density functional theory calculations. We complement our with large-scale ab initio molecular dynamics simulations bias time scales Taken together, CEP-based critical reaction open can used prescreen candidate material surfaces optimal conditions remediating other contaminants.

Язык: Английский

Процитировано

1
A review of current and prospective catalytic routes for the management of PFAs contamination in water DOI
João Restivo, Carla A. Orge, O.S.G.P. Soares

и другие.

Journal of environmental chemical engineering, Год журнала: 2024, Номер 12(3), С. 112859 - 112859

Опубликована: Апрель 24, 2024

Язык: Английский

Процитировано

6
Unraveling Hidden Infrared Spectral Signatures in PFAS Thermal Degradation with Two-Dimensional Correlation Spectroscopy DOI
Nicholas Stavinski, Runze Sun, Alireza Arhami Dolatabad

и другие.

Environmental Science & Technology Letters, Год журнала: 2025, Номер unknown

Опубликована: Апрель 4, 2025

Язык: Английский

Процитировано

0
Experimental investigation on PFAS degradation through municipal sludge combustion processes DOI Creative Commons
Massimo Urciuolo,

Renata Migliaccio,

Bill Ciccone

и другие.

Applied Thermal Engineering, Год журнала: 2025, Номер unknown, С. 127006 - 127006

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Structural Investigation of the Complexation between Vitamin B12 and Per- and Polyfluoroalkyl Substances: Insights into Degradation using Density Functional Theory DOI

Ashlyn M. Koval,

Glen R. Jenness, Manoj K. Shukla

и другие.

Chemosphere, Год журнала: 2024, Номер 364, С. 143213 - 143213

Опубликована: Авг. 29, 2024

Язык: Английский

Процитировано

1