Electrochemical reactivities of pyridinium in solution: Consequences for CO2reduction mechanisms

John A. Keith, Emily A. Carter

Research output: Contribution to journalArticle

90 Scopus citations

Abstract

One of the most promising CO2reduction processes presently known suffers from a lack of fundamental understanding of its reaction mechanism. Using first principles quantum chemistry, we report thermodynamical energies of various pyridine-derived intermediates as well as barrier heights for key homogeneous reaction mechanisms. From this work, we predict that the actual form of the co-catalyst involved in pyridinium-based CO2reduction is not the long-proposed pyridinyl radical in solution, but is more probably a surface-bound dihydropyridine species.

Original languageEnglish (US)
Pages (from-to)1490-1496
Number of pages7
JournalChemical Science
Volume4
Issue number4
DOIs
StatePublished - Mar 4 2013

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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