Hauptseite > Externe Publikationen > Vita Publikationen > The Effect of Jump Attempt Frequencies on the Ionic Conductivity of Doped Ceria > print

001     885476
005     20210423174633.0
024 7 _ |a 10.1021/acs.jpcc.9b06946
|2 doi
024 7 _ |a 1932-7447
|2 ISSN
024 7 _ |a 1932-7455
|2 ISSN
037 _ _ |a FZJ-2020-03859
082 _ _ |a 530
100 1 _ |a Koettgen, Julius
|0 0000-0002-8260-4793
|b 0
245 _ _ |a The Effect of Jump Attempt Frequencies on the Ionic Conductivity of Doped Ceria
260 _ _ |a Washington, DC
|c 2019
|b Soc.
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1619192654_2074
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a The macroscopic oxygen ion conductivity in doped ceria is determined by the microscopic activation energy barriers and jump attempt frequencies of oxygen ion jumps. While the influence of the local jump environment on the migration energy is widely investigated, its influence on the attempt frequency is rarely investigated. In this work, attempt frequencies in Sm, Yb, and Gd doped ceria are calculated using density functional theory. Moreover, ionic conductivities for varying local jump attempt frequencies in different jump environments are investigated using Kinetic Monte Carlo simulations. For doping along the migration pathway, where the migrating oxygen ion passes between two adjacent cations, large dopants lead to an increase and small dopants to a decrease in the attempt frequency. Sm doping in nearest neighborhood to the start position of the migrating oxygen vacancy also leads to an increase in attempt frequency. Kinetic Monte Carlo simulations show that at intermediate Sm dopant fractions oxygen vacancies frequently jump toward and away from dopants explaining why for Sm doped ceria one of the highest conductivities for a ternary cerium oxide was measured due to its low dopant-oxygen vacancy association in both nearest and next-nearest neighborhood.
536 _ _ |a The ionic conductivity maximum in doped solids (jhpc27_20181101)
|0 G:(DE-Juel1)jhpc27_20181101
|c jhpc27_20181101
|f The ionic conductivity maximum in doped solids
|x 0
588 _ _ |a Dataset connected to CrossRef
700 1 _ |a Martin, Manfred
|b 1
773 _ _ |a 10.1021/acs.jpcc.9b06946
|g Vol. 123, no. 32, p. 19437 - 19446
|0 PERI:(DE-600)2256522-X
|n 32
|p 19437 - 19446
|t The journal of physical chemistry / C
|v 123
|y 2019
|x 1932-7455
909 C O |p extern4vita
|o oai:juser.fz-juelich.de:885476
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b J PHYS CHEM C : 2018
|d 2020-02-27
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2020-02-27
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2020-02-27
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2020-02-27
915 _ _ |a WoS
|0 StatID:(DE-HGF)0110
|2 StatID
|b Science Citation Index
|d 2020-02-27
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2020-02-27
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
|d 2020-02-27
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2020-02-27
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
|d 2020-02-27
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
|d 2020-02-27
980 1 _ |a EXTERN4VITA
980 _ _ |a journal
980 _ _ |a USER
980 _ _ |a I:(DE-Juel1)JSC-20090406
980 _ _ |a I:(DE-82)080012_20140620

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21