Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction - CEA - Commissariat à l’énergie atomique et aux énergies alternatives Access content directly
Journal Articles Radiation Physics and Chemistry Year : 2022

Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction

Abstract

Here, we studied the reactions of the solvated electron with nitrate or nitrous oxide using first-principles molecular dynamics simulations based on density-functional theory. We devised a strategy combining the in situ production of the aqueous electron followed by its reaction with either NO3- or N2O. The simulations revealed that electron transfer events occur on a sub-picosecond time scale and are controlled by the vibrational degree of freedom of the oxidants.
Fichier principal
Vignette du fichier
S0969806X21004606.pdf (880.54 Ko) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

cea-03553510 , version 1 (16-10-2023)

Licence

Attribution - NonCommercial

Identifiers

Cite

Jean Philippe Renault, Stanislas Pommeret. Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction. Radiation Physics and Chemistry, 2022, 190, pp.109810. ⟨10.1016/j.radphyschem.2021.109810⟩. ⟨cea-03553510⟩
42 View
6 Download

Altmetric

Share

Gmail Facebook X LinkedIn More