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Title: Dihydropteridine/pteridine as a 2H +/2e redox mediator for the reduction of CO 2 to methanol: A computational study

Conflicting experimental results for the electrocatalytic reduction of CO 2 to CH 3OH on a glassy carbon electrode by the 6,7-dimethyl-4-hydroxy-2-mercaptopteridine have been recently reported. In this study, we have used computational chemistry to examine the issue of this molecule's ability to act as a hydride donor to reduce CO 2.
Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [1]
  1. Univ. of Colorado, Boulder, CO (United States)
  2. Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  3. Univ. of Colorado, Boulder, CO (United States); Univ. Sorbonne Univ.-UPMC, Paris (France)
Publication Date:
Report Number(s):
NREL/JA-5K00-68432
Journal ID: ISSN 1520-6106
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 121; Journal Issue: 16; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; computational chemistry; electrocatalytic reduction
OSTI Identifier:
1355143