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dc.contributor.authorWATSON, GRAEMEen
dc.date.accessioned2013-07-23T15:49:52Z
dc.date.available2013-07-23T15:49:52Z
dc.date.issued2013en
dc.date.submitted2013en
dc.identifier.citationBishop, SR, Marrocchelli, D, Fang, W, Amezawa, K, Yashiro, K, Watson, GW, Reducing the chemical expansion coefficient in ceria by addition of zirconia, Energy & Environmental Science, 6, 4, 2013, 1142-1146en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/66748
dc.descriptionPUBLISHEDen
dc.description.abstractFor thev first time, the role of isovalent Zr substitution in cerium oxide on the non-stoichiometry induced dilation (chemical expansion) was investigated. Chemical expansion was derived experimentally using HTXRD, dilatometry, and TGA measurements on Pr 0.1 Zr 0.4 Ce 0.5 O 1.95 d and computationally with DFTcalculations on Zr 0.5 Ce 0.5 O 2 d .Though Zr was found to increase the reducibility and the corresponding chemical expansion of ceria in the studied range, the relationship between chemical expansion and non-stoichiometry (the chemical expansion coe ffi cient) was signi fi cantly smaller (54% less) than that observed in ceria, and consistent with predictions from the authors' previous work. The origin of the reduced chemical expansion coef- fi cient, associated with a larger contraction of the lattice around oxygen vacancies, is explained using DFT calculations and corrobo- rated with prior investigations of enhanced reducibility of ceria ? zirconia. Additionally, implications of this discovery for solid oxide fuel cells and heterogeneous catalyst systems are also discussed.en
dc.description.sponsorshipSRB acknowledges support from the Advanced Low Carbon Technology Research and Development Program (ALCA) funded by JST, Japan; WPI-I2CNER supported by the World Premier International Research Initiative (WPI), MEXT, Japan; and the Basic Energy Sciences, U. S. Department of Energy (award DE- SC0002633). DM wishes to thank the Government of Ireland for an EMPOWER Postdoctoral Fellowship and the Trinity Centre for High Performance Computing for computing time. GWW would like to thank SFI for funding (grant numbers 08/RFP/ MTR1044 and 09/RFP/MTR2274). The SFI/HEA Irish Centre for High-End Computing (allocations tcche026b and tcche031b) is also thanked for the provision of computational facilities and support. The authors would like to thank Profs. Bilge Yildiz (MIT) and Harry L Tuller (MIT) for stimulating discussions and previous work on chemical expansion in ceriaen
dc.format.extent1142-1146en
dc.language.isoenen
dc.relation.ispartofseriesEnergy & Environmental Scienceen
dc.relation.ispartofseries6en
dc.relation.ispartofseries4en
dc.rightsYen
dc.subjectthe role of isovalent Zr substitution in cerium oxideen
dc.subject.lcshthe role of isovalent Zr substitution in cerium oxideen
dc.titleReducing the chemical expansion coefficient in ceria by addition of zirconiaen
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorU.S. Department of Energyen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsongen
dc.identifier.rssinternalid85900en
dc.identifier.doihttp://dx.doi.org/10.1039/c3ee23917aen
dc.contributor.sponsorGrantNumbertcche031ben
dc.contributor.sponsorGrantNumbertcche026ben
dc.contributor.sponsorGrantNumberDE-SC0002633en
dc.contributor.sponsorGrantNumber09/RFP/MTR2274en
dc.contributor.sponsorGrantNumber08/RFP/MTR1044en


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