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

被引：6

作者：

Renault, Jean Philippe ^{[1
]}

Pommeret, Stanislas ^{[2
]}

机构：

[1] Univ Paris Saclay, NIMBE, CNRS, CEA, F-91191 Gif Sur Yvette, France

[2] Soc Chim France, Paris, France

来源：

RADIATION PHYSICS AND CHEMISTRY | 2022年 / 190卷

关键词：

Radiolysis; ab initio molecular dynamics; Solvated electron; Nitrate; N2O; Reduction; NITRIC-ACID SOLUTIONS; HYDRATED ELECTRON; EXCESS ELECTRON; ABSORPTION SPECTRUM; REACTION-RATES; FREE-RADICALS; WATER; HYDROGEN; RADIOLYSIS; REACTIVITY;

D O I：

10.1016/j.radphyschem.2021.109810

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：8

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