Dihydropteridine/Pteridine as a 2H+/2e- Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study

Aaron Holder, Chern-Hooi Lim, James Hynes, Charles Musgrave

Research output: Contribution to journalArticlepeer-review

13 Scopus Citations

Abstract

Conflicting experimental results for the electrocatalytic reduction of CO2 to CH3OH on a glassy carbon electrode by the 6,7-dimethyl-4-hydroxy-2-mercaptopteridine have been recently reported [ J. Am. Chem. Soc. 2014, 136, 14007-14010, J. Am. Chem. Soc. 2016, 138, 1017-1021]. In this connection, we have used computational chemistry to examine the issue of this molecule's ability to act as a hydride donor to reduce CO2.
Original languageAmerican English
Pages (from-to)4158-4167
Number of pages10
JournalJournal of Physical Chemistry B
Volume121
Issue number16
DOIs
StatePublished - 2017

NREL Publication Number

  • NREL/JA-5K00-68432

Keywords

  • computational chemistry
  • electrocatalytic reduction

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