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

doi:10.1021/acs.jpcb.7b01224

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

Materials Science

Research output: Contribution to journal › Article › peer-review

14 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 language	American English
Pages (from-to)	4158-4167
Number of pages	10
Journal	Journal of Physical Chemistry B
Volume	121
Issue number	16
DOIs	https://doi.org/10.1021/acs.jpcb.7b01224
State	Published - 2017

NREL Publication Number

NREL/JA-5K00-68432

Keywords

computational chemistry
electrocatalytic reduction

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10.1021/acs.jpcb.7b01224

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

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.",

keywords = "computational chemistry, electrocatalytic reduction",

author = "Aaron Holder and Chern-Hooi Lim and James Hynes and Charles Musgrave",

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doi = "10.1021/acs.jpcb.7b01224",

language = "American English",

volume = "121",

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journal = "Journal of Physical Chemistry B",

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publisher = "American Chemical Society",

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T1 - Dihydropteridine/Pteridine as a 2H+/2e- Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study

AU - Holder, Aaron

AU - Lim, Chern-Hooi

AU - Hynes, James

AU - Musgrave, Charles

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

KW - computational chemistry

KW - electrocatalytic reduction

U2 - 10.1021/acs.jpcb.7b01224

DO - 10.1021/acs.jpcb.7b01224

M3 - Article

SN - 1520-6106

VL - 121

SP - 4158

EP - 4167

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 16

ER -

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

Abstract

NREL Publication Number

Keywords

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