Role of Multivalent Pr in the Formation and Migration of Oxygen Vacancy in Pr-Doped Ceria: Experimental and First-Principles Investigations

Title
Role of Multivalent Pr in the Formation and Migration of Oxygen Vacancy in Pr-Doped Ceria: Experimental and First-Principles Investigations
Authors
안기용유동수다사리하리이해원정용재이종호
Keywords
ceria; density functional calculations; oxygen storage capacity; solid-state ionics; lattice distortion
Issue Date
2012-11
Publisher
Chemistry of materials
Citation
VOL 24, NO 21, 4261-4267
Abstract
We combined first-principles calculations with several experimental studies to investigate the complex role for high oxygen storage capacity (OSC) in multivalent Pr-doped ceria. TPR and Raman spectra were measured for confirming oxygen vacancy concentration and oxygen mobility. The coordination number was fitted via EXAFS spectra, and it was the correlated DFT calculation that has been corrected as effective U (5.3 eV) to well express the reducing state (4+ → 3+) for both Ce and Pr elements. In our study, when Pr is incorporated into pure ceria, Pr3+ and Pr4+ ions are incorporated as majority and minority ions, respectively. Pr3+ ions play a key role to create oxygen vacancies and induce a local distortion, which improves oxygen mobility, and Pr4+ can contribute to diminishing reduction energy and a respectable OSC via the formation of an additional redox couple.
URI
http://pubs.kist.re.kr/handle/201004/45703
ISSN
08974756
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE