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