Theoretical investigation of catalytic HCO3 - hydrogenation in aqueous solutions

Gábor Kovács, G. Schubert, Ferenc Joó, I. Pápai

Research output: Contribution to journalArticle

35 Citations (Scopus)


Density functional theory along with a dielectric continuum solvation model has been applied to identify possible reaction intermediates for the catalytic hydrogenation of HCO3 - anion into HCO2 - that occurs in aqueous solutions in the presence of water-soluble ruthenium complexes. Bicarbonate ion is shown to coordinate to a Ru-dihydride species, which then undergoes a protonation process that yields a CO2 complex. The C{single bond}H bond formation is found to take place via CO2 insertion into a Ru{single bond}H bond and the direct elimination of the formate product is shown to be an energetically favored step, which is assisted by the water medium. We find that water is directly involved in the reaction as a protonating/deprotonating agent and also acts as a coordinating ligand.

Original languageEnglish
Pages (from-to)53-60
Number of pages8
JournalCatalysis Today
Issue number1-4
Publication statusPublished - Jun 30 2006


  • Aqueous
  • Bicarbonate
  • Carbon dioxide
  • DFT
  • Hydrogenation

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology

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