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

Jean Philippe Renault 1 Stanislas Pommeret 2 
1 LIONS - Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
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.
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https://hal-cea.archives-ouvertes.fr/cea-03553510
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Submitted on : Wednesday, February 2, 2022 - 7:13:35 PM
Last modification on : Friday, February 4, 2022 - 4:10:40 AM

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

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