| dc.contributor.author | WATSON, GRAEME WILLIAM | |
| dc.date.accessioned | 2013-07-23T15:02:52Z | |
| dc.date.available | 2013-07-23T15:02:52Z | |
| dc.date.issued | 2006 | |
| dc.date.submitted | 2006 | en |
| dc.identifier.citation | Nolan, 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 - 218 | en |
| dc.identifier.other | Y | |
| dc.description | PUBLISHED | en |
| dc.description.abstract | First 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 energies | en |
| dc.description.sponsorship | We 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.extent | 216 | en |
| dc.format.extent | 218 | en |
| dc.language.iso | en | en |
| dc.relation.ispartofseries | Physical Chemistry Chemical Physics; | |
| dc.relation.ispartofseries | 8; | |
| dc.relation.ispartofseries | 2; | |
| dc.rights | Y | en |
| dc.subject | carbon monoxide; ceric oxide; cerium; nitric oxide; nitrogen dioxide | en |
| dc.subject.lcsh | carbon monoxide; ceric oxide; cerium; nitric oxide; nitrogen dioxide | en |
| dc.title | CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics | en |
| dc.type | Journal Article | en |
| dc.type.supercollection | scholarly_publications | en |
| dc.type.supercollection | refereed_publications | en |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/watsong | |
| dc.identifier.rssinternalid | 35461 | |
| dc.identifier.uri | http://hdl.handle.net/2262/66732 | |
