Unexpected Hydroxide Ion Structure and Properties at Low Hydration: Article No. 113485

Israel Zadok, Hai Long, Bryan Pivovar, Aleksandra Roznowska, Artur Michalak, Dario Dekel, Simcha Srebnik

Research output: Contribution to journalArticlepeer-review

24 Scopus Citations

Abstract

Understanding the behavior of hydroxide ions in aqueous and non-aqueous media is fundamental to many chemical, biological, and electrochemical processes. Research has primarily focused on a single fully solvated hydroxide ion, either as an isolated cluster or in bulk. This work presents the first computational study to consider hydroxide under low hydration levels in detail, where the anion may not be fully solvated. Under such conditions, we find that the anions are predominantly present as unique water-bridged hydroxide pair complexes, distinct from previously reported structures under fully hydrated conditions. Although similar hydroxide pair structures were previously reported, we analyze these structures for the first time in the disordered liquid state where they are found to be unusually stable in the presence of bulky quaternary ammonium cations. Our findings help explain the unusual diffusion behavior as well as the higher reactivity of hydroxide anions observed under low hydration conditions.
Original languageAmerican English
Number of pages11
JournalJournal of Molecular Liquids
Volume313
DOIs
StatePublished - 2020

NREL Publication Number

  • NREL/JA-2C00-77298

Keywords

  • computational studies
  • diffusion behavior
  • electrochemical process
  • hydration levels
  • hydroxide anions
  • isolated cluster
  • nonaqueous media
  • quaternary ammonium

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