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

Abstract

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:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1355143
Report Number(s):
NREL/JA-5K00-68432
Journal ID: ISSN 1520-6106
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Journal Article: 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
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; computational chemistry; electrocatalytic reduction

Citation Formats

Lim, Chern -Hooi, Holder, Aaron M., Hynes, James T., and Musgrave, Charles B. Dihydropteridine/pteridine as a 2H+/2e– redox mediator for the reduction of CO2 to methanol: A computational study. United States: N. p., 2017. Web. doi:10.1021/acs.jpcb.7b01224.
Lim, Chern -Hooi, Holder, Aaron M., Hynes, James T., & Musgrave, Charles B. Dihydropteridine/pteridine as a 2H+/2e– redox mediator for the reduction of CO2 to methanol: A computational study. United States. doi:10.1021/acs.jpcb.7b01224.
Lim, Chern -Hooi, Holder, Aaron M., Hynes, James T., and Musgrave, Charles B. Tue . "Dihydropteridine/pteridine as a 2H+/2e– redox mediator for the reduction of CO2 to methanol: A computational study". United States. doi:10.1021/acs.jpcb.7b01224. https://www.osti.gov/servlets/purl/1355143.
@article{osti_1355143,
title = {Dihydropteridine/pteridine as a 2H+/2e– redox mediator for the reduction of CO2 to methanol: A computational study},
author = {Lim, Chern -Hooi and Holder, Aaron M. and Hynes, James T. and Musgrave, Charles B.},
abstractNote = {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. 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 CO2.},
doi = {10.1021/acs.jpcb.7b01224},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 16,
volume = 121,
place = {United States},
year = {Tue Apr 04 00:00:00 EDT 2017},
month = {Tue Apr 04 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 1 work
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