000885476 001__ 885476
000885476 005__ 20210423174633.0
000885476 0247_ $$2doi$$a10.1021/acs.jpcc.9b06946
000885476 0247_ $$2ISSN$$a1932-7447
000885476 0247_ $$2ISSN$$a1932-7455
000885476 037__ $$aFZJ-2020-03859
000885476 082__ $$a530
000885476 1001_ $$00000-0002-8260-4793$$aKoettgen, Julius$$b0
000885476 245__ $$aThe Effect of Jump Attempt Frequencies on the Ionic Conductivity of Doped Ceria
000885476 260__ $$aWashington, DC$$bSoc.$$c2019
000885476 3367_ $$2DRIVER$$aarticle
000885476 3367_ $$2DataCite$$aOutput Types/Journal article
000885476 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1619192654_2074
000885476 3367_ $$2BibTeX$$aARTICLE
000885476 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000885476 3367_ $$00$$2EndNote$$aJournal Article
000885476 520__ $$aThe macroscopic oxygen ion conductivity in doped ceria is determined by the microscopic activation energy barriers and jump attempt frequencies of oxygen ion jumps. While the influence of the local jump environment on the migration energy is widely investigated, its influence on the attempt frequency is rarely investigated. In this work, attempt frequencies in Sm, Yb, and Gd doped ceria are calculated using density functional theory. Moreover, ionic conductivities for varying local jump attempt frequencies in different jump environments are investigated using Kinetic Monte Carlo simulations. For doping along the migration pathway, where the migrating oxygen ion passes between two adjacent cations, large dopants lead to an increase and small dopants to a decrease in the attempt frequency. Sm doping in nearest neighborhood to the start position of the migrating oxygen vacancy also leads to an increase in attempt frequency. Kinetic Monte Carlo simulations show that at intermediate Sm dopant fractions oxygen vacancies frequently jump toward and away from dopants explaining why for Sm doped ceria one of the highest conductivities for a ternary cerium oxide was measured due to its low dopant-oxygen vacancy association in both nearest and next-nearest neighborhood.
000885476 536__ $$0G:(DE-Juel1)jhpc27_20181101$$aThe ionic conductivity maximum in doped solids (jhpc27_20181101)$$cjhpc27_20181101$$fThe ionic conductivity maximum in doped solids$$x0
000885476 588__ $$aDataset connected to CrossRef
000885476 7001_ $$aMartin, Manfred$$b1
000885476 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/acs.jpcc.9b06946$$gVol. 123, no. 32, p. 19437 - 19446$$n32$$p19437 - 19446$$tThe journal of physical chemistry <Washington, DC> / C$$v123$$x1932-7455$$y2019
000885476 909CO $$ooai:juser.fz-juelich.de:885476$$pextern4vita
000885476 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bJ PHYS CHEM C : 2018$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2020-02-27
000885476 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2020-02-27
000885476 9801_ $$aEXTERN4VITA
000885476 980__ $$ajournal
000885476 980__ $$aUSER
000885476 980__ $$aI:(DE-Juel1)JSC-20090406
000885476 980__ $$aI:(DE-82)080012_20140620