A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO₂ adsorption

References

• Trovarelli , A. 2002 . Catalysis by Ceria and Related Materials , 343 – 376 . London : Imperial College Press .
   Google Scholar
• Berner , U. , Schierbaum , K. , Jones , G. , Wincott , P. , Haq , S. and Thornton , G. 2000 . Ultrathin ordered CeO2 overlayers on Pt(1 1 1): interaction with NO2, NO, H2O and CO . Surf. Sci. , 467 : 201 – 213 .
   Web of Science ®Google Scholar
• Mullins , D.R. and Overbury , S.H. 2002 . Coverage dependent dissociation of NO on Rh supported on cerium oxide thin films . Surf. Sci. , 511 : L293 – L297 .
   Web of Science ®Google Scholar
• Rodriguez , J.A. , Jirsak , T. , Sambasivan , S. , Fischer , D. and Maiti , A. 2000 . Chemistry of NO2 on CeO2 and MgO: experimental and theoretical studies on the formation of NO3 . J. Chem. Phys. , 112 : 9929 – 9939 .
   Web of Science ®Google Scholar
• Henderson , M.A. , Perkins , C.L. , Engelhard , M.H. , Thevuthasan , S. and Peden , C.H.F. 2003 . Redox properties of water on the oxidized and reduced surfaces of CeO2 (1 1 1) . Surf. Sci. , 526 : 1 – 18 .
   Web of Science ®Google Scholar
• Nolan , M. , Grigoleit , S. , Sayle , D.C. , Parker , S.C. and Watson , G.W. 2005 . Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria . Surf. Sci. , 576 : 217 – 229 .
   Web of Science ®Google Scholar
• Fabris , S. , de Gironcoli , S. , Baroni , S. , Vicario , G. and Balducci , G. 2005 . Taming multiple valency with density functionals: a case study of defective ceria . Phys. Rev. B , 71 041102
   Web of Science ®Google Scholar
• Nolan , M. , Parker , S.C. and Watson , G.W. 2005 . The electronic structure of oxygen vacancy defects at the low index surfaces of ceria . Surf. Sci. , 595 : 223 – 232 .
   Web of Science ®Google Scholar
• Fabris , S. , Vicario , G. , Balducci , G. , de Gironcoli , S. and Baroni , S. 2005 . Electronic and atomistic structures of clean and reduced ceria surfaces . J. Phys. Chem. B , 109 : 22860 – 22867 .
   PubMed Web of Science ®Google Scholar
• Da Silva , J.L.F. , Ganduglia-Pirovano , M.V. , Sauer , J. , Bayer , V. and Kresse , G. 2007 . Hybrid functionals applied to rare-earth oxides: the example of ceria . Phys. Rev. B , 75 045121
   Web of Science ®Google Scholar
• Namai , Y. , Fukui , K. and Iwasawa , Y. 2004 . The dynamic behaviour of CH3OH and NO2 adsorbed on CeO2 (1 1 1) studied by noncontact atomic force microscopy . Nanotechnology , 15 : S49 – S54 .
   Web of Science ®Google Scholar
• Nolan , M. , Parker , S.C. and Watson , G.W. 2006 . Reduction of NO2 on ceria surfaces . J. Phys. Chem. B , 110 : 2256 – 2262 .
   PubMed Web of Science ®Google Scholar
• Kresse , G. and Hafner , J. 1994 . Ab initio molecular-dynamics simulation of the liquid-metal–amorphous semiconductor transition in germanium . Phys. Rev. B , 49 : 14251 – 14269 .
   PubMed Web of Science ®Google Scholar
• Kresse , G. and Furthmuller , J. 1996 . Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set . Comp. Mat. Sci. , 6 : 15 – 50 .
   Web of Science ®Google Scholar
• Blöchl , P.E. 1994 . Projector augmented-wave method . Phys. Rev. B , 50 : 17953 – 17979 .
   PubMed Web of Science ®Google Scholar
• Kresse , G. and Joubert , D. 1999 . From ultrasoft pseudopotentials to the projector augmented-wave method . Phys. Rev. B , 59 : 1758 – 1775 .
   Web of Science ®Google Scholar
• Perdew , J.P. , Burke , K. and Ernzerhof , M. 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3865 – 3868 .
   PubMed Web of Science ®Google Scholar
• Anisimov , V.I. , Zaanen , J. and Andersen , O.K. 1991 . Band theory and Mott insulators: Hubbard U instead of Stoner I . Phys. Rev. B , 44 : 943 – 954 .
   PubMed Web of Science ®Google Scholar
• Dudarev , S.L. , Botton , G.A. , Savrasov , S.Y. , Humphreys , C.J. and Sutton , A.P. 1998 . Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study . Phys. Rev. B , 57 : 1505 – 1509 .
   Web of Science ®Google Scholar
• Morgan , B.J. and Watson , G.W. 2007 . A DFT+U description of oxygen vacancies at the TiO2 rutile (1 1 0) surface . Surf. Sci. , 601 : 5034 – 5041 .
   Web of Science ®Google Scholar
• Scanlon , D.O. , Walsh , A. , Morgan , B.J. and Watson , G.W. 2008 . An ab initio study of the reduction of V2O5 through the formation of oxygen vacancies and Li intercalation . J. Phys. Chem. C , 112 : 9903 – 9911 .
   Web of Science ®Google Scholar
• Coquet , R. and Willock , D.J. 2005 . The (0 1 0) surface of α-MoO3, a DFT+U study . Phys. Chem. Chem. Phys. , 7 : 3819 – 3828 .
   PubMed Web of Science ®Google Scholar
• Walsh , A. , Yan , Y. , Al-Jassim , M.M. and Wei , S.H. 2008 . Electronic, energetic and chemical effects of intrinsic defects and Fe-doping of CoAl2O4: a DFT+U study . J. Phys. Chem. C , 112 : 12044 – 12050 .
   Web of Science ®Google Scholar
• Nolan , M. and Watson , G.W. 2006 . Hole localization in Al doped silica: a DFT+U description . J. Chem. Phys. , 125 144701
   PubMed Web of Science ®Google Scholar
• Scanlon , D.O. , Walsh , A. , Morgan , B.J. , Nolan , M. , Fearon , J. and Watson , G.W. 2007 . Surface sensitivity in lithium-doping of MgO: a density functional theory study with correction for on-site Coulomb interactions . J. Phys. Chem. C , 111 : 7971 – 7979 .
   Web of Science ®Google Scholar
• Curtiss , L.A. , Raghavachari , K. , Redfern , P.C. and Pople , J.A. 1997 . Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation . J. Chem. Phys. , 106 : 1063 – 1079 .
   Web of Science ®Google Scholar
• Momma , A. and Izumi , F. 2008 . VESTA: a three dimensional visualization system for electronic and structural analysis . J. Appl. Cryst. , 41 : 653 – 658 .
   Web of Science ®Google Scholar
• Nolan , M. , Parker , S.C. and Watson , G.W. 2006 . CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics . Phys. Chem. Chem. Phys. , 8 : 216 – 218 .
   PubMed Web of Science ®Google Scholar
• Bader , R.F.W. 1990 . Atoms in Molecules – A Quantum Theory , New York : Oxford University Press .
   Google Scholar