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Journal Articles Radiation Physics and Chemistry Year : 2022

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

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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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cea-03553510 , version 1 (02-02-2022)

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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, 2022, 190, pp.109810. ⟨10.1016/j.radphyschem.2021.109810⟩. ⟨cea-03553510⟩
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