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Title: Assessment of trends in the electrochemical CO 2 reduction and H 2 evolution reactions on metal nanoparticles

Abstract

Here, we used density functional theory to investigate the electrochemical CO 2 reduction and competing hydrogen evolution reaction on model Au, Ag, Cu, Ir, Ni, Pd, Pt, and Rh nanoparticles. On the coinage metal, the free energy of adsorbed COOH, CO, and H intermediates generally becomes more favorable with decreasing particle size. This pattern was also observed on all transition metals with the binding of the intermediates observed to be stronger on almost all of these metals. Comparative studies of the reaction profile reveal that H 2 evolution is the first reaction to be energetically allowed at zero applied bias

Authors:
 [1];  [1]
  1. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1410435
Report Number(s):
NETL-PUB-21253
Journal ID: ISSN 2159-6859; applab; PII: S2159685917000672; TRN: US1800109
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
MRS Communications
Additional Journal Information:
Journal Volume: 7; Journal Issue: 03; Journal ID: ISSN 2159-6859
Publisher:
Materials Research Society - Cambridge University Press
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; CO2 conversion; metal nanoparticles

Citation Formats

Alfonso, Dominic R., and Kauffman, Douglas R. Assessment of trends in the electrochemical CO2 reduction and H2 evolution reactions on metal nanoparticles. United States: N. p., 2017. Web. doi:10.1557/mrc.2017.67.
Alfonso, Dominic R., & Kauffman, Douglas R. Assessment of trends in the electrochemical CO2 reduction and H2 evolution reactions on metal nanoparticles. United States. doi:10.1557/mrc.2017.67.
Alfonso, Dominic R., and Kauffman, Douglas R. Mon . "Assessment of trends in the electrochemical CO2 reduction and H2 evolution reactions on metal nanoparticles". United States. doi:10.1557/mrc.2017.67.
@article{osti_1410435,
title = {Assessment of trends in the electrochemical CO2 reduction and H2 evolution reactions on metal nanoparticles},
author = {Alfonso, Dominic R. and Kauffman, Douglas R.},
abstractNote = {Here, we used density functional theory to investigate the electrochemical CO2 reduction and competing hydrogen evolution reaction on model Au, Ag, Cu, Ir, Ni, Pd, Pt, and Rh nanoparticles. On the coinage metal, the free energy of adsorbed COOH, CO, and H intermediates generally becomes more favorable with decreasing particle size. This pattern was also observed on all transition metals with the binding of the intermediates observed to be stronger on almost all of these metals. Comparative studies of the reaction profile reveal that H2 evolution is the first reaction to be energetically allowed at zero applied bias},
doi = {10.1557/mrc.2017.67},
journal = {MRS Communications},
number = 03,
volume = 7,
place = {United States},
year = {Mon Aug 14 00:00:00 EDT 2017},
month = {Mon Aug 14 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 14, 2018
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