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dc.contributor.authorWATSON, GRAEME WILLIAM
dc.date.accessioned2013-07-23T15:02:52Z
dc.date.available2013-07-23T15:02:52Z
dc.date.issued2006
dc.date.submitted2006en
dc.identifier.citationNolan, M., Parker S.C. and Watson G.W., CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics, Physical Chemistry Chemical Physics, 8, 2, 2006, 216 - 218en
dc.identifier.otherY
dc.identifier.urihttp://hdl.handle.net/2262/66732
dc.descriptionPUBLISHEDen
dc.description.abstractFirst principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to N2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energiesen
dc.description.sponsorshipWe acknowledge funding from the Petroleum Research Fund administered by the American Chemical Society, Enterprise Ireland (SC/2001/233), Science Foundation Ireland (04/BR/ C0216) and the EPSRC (GR/S48431/1, GR/S48448/01).en
dc.format.extent216en
dc.format.extent218en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Chemistry Chemical Physics;
dc.relation.ispartofseries8;
dc.relation.ispartofseries2;
dc.rightsYen
dc.subjectcarbon monoxide; ceric oxide; cerium; nitric oxide; nitrogen dioxideen
dc.subject.lcshcarbon monoxide; ceric oxide; cerium; nitric oxide; nitrogen dioxideen
dc.titleCeO2 catalysed conversion of CO, NO2 and NO from first principles energeticsen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsong
dc.identifier.rssinternalid35461


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