Activation of CO2 by ionic liquid EMIM-BF4 in the electrochemical system: a theoretical study

Yuanqing Wang, Makoto Hatakeyama, Koji Ogata, Masamitsu Wakabayashi, Fangming Jin, Shinichiro Nakamura

Research output: Contribution to journalArticlepeer-review

60 Citations (Scopus)


The electrochemical reduction of CO2 to CO by an ionic liquid EMIM-BF4 is one of the most promising CO2 reduction processes proposed so far with its high Faradaic efficiency and low overpotential. However, the details of the reaction mechanism are still unknown due to the absence of fundamental understandings. In this study, the most probable and stable geometries of EMIM-BF4 and CO2 were calculated by quantum chemistry in combination with exhaustive search. A possible reaction pathway from CO2 to CO catalyzed by EMIM-BF4, including the most plausible intermediates and the corresponding transition states, was proposed. The role of EMIM-BF4 is explained as forming a complex of [EMIM-COOH]- with CO2 followed by decomposing to CO.

Original languageEnglish
Pages (from-to)23521-23531
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number36
Publication statusPublished - 2015 Aug 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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