Chemistry of Solvated Electrons in Molten Alkali Chloride Salts

Henrik Høgh Kristoffersen, Horia Metiu*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
JournalJournal of Physical Chemistry C
Volume122
Issue number34
Pages (from-to)19603-19612
Number of pages10
ISSN1932-7447
DOIs
Publication statusPublished - 2018

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