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Title: Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO2

Journal Article · · Physical Review Materials
 [1];  [2]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Muclear Science and Engineering, Lab. for Electrochemical Interfaces
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Muclear Science and Engineering, Lab. for Electrochemical Interfaces and Dept. of Materials Science and Engineering
+ Show Author Affiliations

Stabilizing atomically dispersed catalytic metal species at surfaces is a significant challenge for obtaining high-performance single atom catalysts. This is because of the strong tendency for the dispersed metal atoms to agglomerate. We propose that dislocations can provide a strong anchor for stabilizing single atoms. A ½[110]{100} edge dislocation in Cu doped ceria, Cu-CeO2, is investigated as a model system with density functional theory. The defect formation energies are found to be lower at the dislocation core, with a large segregation energy ranging within 0.8–2.5 eV depending on the site and species at the dislocation core. The high segregation energy indicates that the edge dislocations can enrich Cu defects in an atomically sized area and, thus, have a potential to strongly anchor single atom species at surfaces. Moreover, the edge dislocation also stabilizes reduced cation species, Cu (1+) and Ce (3+). The more reduced dislocation core can offer high concentration of oxygen vacancy as well as in-gap electronic states which provide more reactivity for surface reactions.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
SC0002633; AC02-05CH11231
OSTI ID:
1542462
Alternate ID(s):
OSTI ID: 1495856
Journal Information:
Physical Review Materials, Vol. 3, Issue 2; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

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