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This content will become publicly available on May 17, 2017

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:
OSTI Identifier:
1304716
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