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Chemistry of Solvated Electrons in Molten Alkali Chloride Salts C
- Kristoffersen, Henrik H., Metiu, Horia
- Journal of physical chemistry 2018 v.122 no.34 pp. 19603-19612
- chlorides, electrons, hydrogen, methane, molecular dynamics, nitrogen, reducing agents, silver
- We use ab initio molecular dynamics to study the electronic structure and the chemistry of the solvated electrons created when alkali atoms are dissolved in alkali chloride molten salt. We find that solvated electrons pair up to form a two-electron species. This species is a very strong reductant which reduces Ag⁺ to Ag– or Ag(s), dissociates H₂ to form 2H–, dissociates CH₄ to form CH₃– and H–, and converts N₂ to N₂²–. We also study how these properties depend on the composition of the alkali chloride salt.