Roles of H-Bonding and Hydride Solvation in the Reaction of Hydrated (Di)electrons with Water to Create H₂ and OH.

ABSTRACT: Even though single hydrated electrons (e_hyd^-'s) are stable in liquid water, two hydrated electrons can bimolecularly react with water to create H₂ and hydroxide: e_hyd^- + e_hyd^- + 2H₂O → H₂ + 2OH^-. The rate of this reaction has an unusual temperature and isotope dependence as well as no dependence on ionic strength, which suggests that cosolvation of two electrons as a single hydrated dielectron (e_2,hyd^2-) might be an important intermediate in the mechanism of this reaction. Here, we present an ab initio density functional theory study of this reaction to better understand the potential properties, reactivity, and experimental accessi

SUBMITTER: Borrelli WR 

PROVIDER: S-EPMC11360129 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature