CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics.
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 CO(2), NO(2) to NO and NO to N(2) over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.
Nolan
Michael
M
School of Chemistry, University of Dublin, Trinity College, Dublin 2, Ireland.
Parker
Stephen C
SC
Watson
Graeme W
GW
D002248:Carbon Monoxide / Q000737:chemistry*; D002384:Catalysis; D002563:Cerium / Q000737:chemistry* / Q000378:metabolism; D008432:Mathematical Computing; D008956:Models, Chemical; D009569:Nitric Oxide / Q000737:chemistry*; D009585:Nitrogen Dioxide / Q000737:chemistry*
D002563:Cerium; D009569:Nitric Oxide; C030583:ceric oxide; D002248:Carbon Monoxide; D009585:Nitrogen Dioxide