期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 26, 页码 14388-14393出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp503266h
关键词
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资金
- Los Alamos National Laboratory under Laboratory Directed Research and Development (LDRD) program
- National Nuclear Security Administration of the U.S. Department of Energy [DE-AC528-06NA25396]
- National Science Foundation [OCI-1053575]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
The structure of active sites in Fe-based nonprecious metal oxygen reduction reaction catalysts remains unknown, limiting the ability to follow a rational design paradigm for catalyst improvement. Previous studies indicate that N-coordinated Fe defects at graphene edges are the most stable such sites. Density functional theory is used for determination of stable potential oxygen reduction reaction active sites. Clusters of Fe-N-x defects are found to have N-coordination-dependent stability. Previously reported interedge structures are found to be significantly less stable than in-edge defect structures under relevant synthesis conditions. Clusters that include Fe-N-3 defects are found to spontaneously cleave the O-O bond.
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