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Title: Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts

Atomic-scale structures of oxygen reduction reaction (ORR) active sites in non-platinum group metal (non-PGM) catalysts, made from pyrolysis of carbon, nitrogen, and transition-metal (TM) precursors have been the subject of continuing discussion in the fuel cell electrocatalysis research community. We found that quantum chemical modeling is a path forward for understanding of these materials and how they catalyze the ORR. Here, we demonstrate through literature examples of how such modeling can be used to better understand non-PGM ORR active site relative stability and activity and how such efforts can also aid in the interpretation of experimental signatures produced by these materials.
Authors:
 [1] ;  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Sigma
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Physics and Applications
Publication Date:
Report Number(s):
LA-UR-16-20341
Journal ID: ISSN 2211-2855
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Nano Energy
Additional Journal Information:
Journal Name: Nano Energy; Journal ID: ISSN 2211-2855
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (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; Energy Sciences
OSTI Identifier:
1304716
Alternate Identifier(s):
OSTI ID: 1397361

Holby, Edward F., and Zelenay, Piotr. Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts. United States: N. p., Web. doi:10.1016/j.nanoen.2016.05.025.
Holby, Edward F., & Zelenay, Piotr. Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts. United States. doi:10.1016/j.nanoen.2016.05.025.
Holby, Edward F., and Zelenay, Piotr. 2016. "Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts". United States. doi:10.1016/j.nanoen.2016.05.025. https://www.osti.gov/servlets/purl/1304716.
@article{osti_1304716,
title = {Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts},
author = {Holby, Edward F. and Zelenay, Piotr},
abstractNote = {Atomic-scale structures of oxygen reduction reaction (ORR) active sites in non-platinum group metal (non-PGM) catalysts, made from pyrolysis of carbon, nitrogen, and transition-metal (TM) precursors have been the subject of continuing discussion in the fuel cell electrocatalysis research community. We found that quantum chemical modeling is a path forward for understanding of these materials and how they catalyze the ORR. Here, we demonstrate through literature examples of how such modeling can be used to better understand non-PGM ORR active site relative stability and activity and how such efforts can also aid in the interpretation of experimental signatures produced by these materials.},
doi = {10.1016/j.nanoen.2016.05.025},
journal = {Nano Energy},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}