Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO₂
Name
PhysRevMaterials.3.025801.pdf
Size
2.25 MB
Format
Adobe PDF
Checksum (MD5)
d8dfacfa8c47840aa8213bf9eb070805
Author(s)
Sun, Lixin
Yildiz, Bilge
Date Issued
February 2019
Journal
Physical Review Materials
Publisher
American Physical Society
Citation
Sun, Lixin and Bilge Yildiz. "Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO₂." Physical Review Materials 3, 2 (February 2019): 025801 © 2019 American Physical Society
Version
Final published version
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1103/PhysRevMaterials.3.025801
