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dc.contributor.authorBugnet, Matthieu
dc.contributor.authorBotton, Gianluigi A.
dc.contributor.authorElias, Joseph Spanjaard
dc.contributor.authorArtrith, Nongnuch
dc.contributor.authorGiordano, Livia
dc.contributor.authorKolpak, Alexie M.
dc.contributor.authorShao-Horn, Yang
dc.date.accessioned2017-06-02T14:31:45Z
dc.date.available2017-06-02T14:31:45Z
dc.date.issued2016-02
dc.identifier.issn2155-5435
dc.identifier.issn2155-5435
dc.identifier.urihttp://hdl.handle.net/1721.1/109533
dc.description.abstractThe active phase responsible for low-temperature CO oxidation in nanoparticulate CuO/CeO[subscript 2] catalysts was identified as surface-substituted Cu[subscript y]Ce[subscript 1–y]O[subscript 2–x]. Contrary to previous studies, our measurements on a library of well-defined CuO/CeO[subscript 2] catalysts have proven that the CuO phase is a spectator species, whereas the surface-substituted Cu[subscript y]Ce[subscript 1–y]O[subscript 2–x] phase is active for CO oxidation. Using in situ X-ray absorption spectroscopy, we found that the copper ions in Cu[subscript y]Ce[subscript 1–y]O[subscript 2–x] remain at high oxidation states (Cu[superscript 3+] and Cu[superscript 2+]) under oxygen-rich catalytic conditions without any evidence for Cu+. Artificial neural network potential Monte Carlo simulations suggest that Cu[superscript 3+] and Cu[superscript 2+] preferentially segregate to the {100} surface of the Cu[subscript y]Ce[subscript 1–y]O[subscript 2–x] nanoparticle, which is supported by aberration-corrected electron microscopy measurements. These results pave the way for understanding, at the atomic level, the mechanisms and descriptors pertinent for CO oxidation on these materials and hence the rational design of next-generation catalysts.en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (grant number ACI-1053575)en_US
dc.description.sponsorshipUnited States. Department of Energy. Office of Science (Contract No. DE-AC02- 05CH11231)en_US
dc.description.sponsorshipUnited States. Department of Energy. Office of Basic Energy Sciences (Contract No. DE-AC02-98CH10886)en_US
dc.description.sponsorshipPhilip Morris Internationalen_US
dc.description.sponsorshipNational Science Foundation (U.S.) (Graduate Research Fellowship under Grant No. DGE-1122374)en_US
dc.description.sponsorshipSchlumberger Foundation. Faculty for the Future (fellowship)en_US
dc.language.isoen_US
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/acscatal.5b02666en_US
dc.rightsArticle 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.en_US
dc.sourceProf. Shao-Horn via Angie Locknaren_US
dc.titleElucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidationen_US
dc.typeArticleen_US
dc.identifier.citationElias, Joseph S., Nongnuch Artrith, Matthieu Bugnet, Livia Giordano, Gianluigi A. Botton, Alexie M. Kolpak, and Yang Shao-Horn. “Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation.” ACS Catalysis 6, no. 3 (March 4, 2016): 1675–1679.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistryen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Mechanical Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Research Laboratory of Electronicsen_US
dc.contributor.approverShao-Horn, Yangen_US
dc.contributor.mitauthorElias, Joseph Spanjaard
dc.contributor.mitauthorArtrith, Nongnuch
dc.contributor.mitauthorGiordano, Livia
dc.contributor.mitauthorKolpak, Alexie M.
dc.contributor.mitauthorShao-Horn, Yang
dc.relation.journalACS Catalysisen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsElias, Joseph S.; Artrith, Nongnuch; Bugnet, Matthieu; Giordano, Livia; Botton, Gianluigi A.; Kolpak, Alexie M.; Shao-Horn, Yangen_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-4347-0139
mit.licensePUBLISHER_POLICYen_US


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