Sonderforschungsbereich 546

"Struktur, Dynamik und Reaktivität von Übergangsmetalloxid-Aggregaten"

Berichtszeitraum 2008/2 - 2011/1

[PGS11]

C. Popa, M. V. Ganduglia-Pirovano, J. Sauer
Periodic Density Functional Theory Study of Von Species Supported on the CeO2(111) Surface
J. Phys. Chem. C 115 (2011) 7399 - 7410.

[JSN11]

J.-F. Jerratsch, X. Shao, N. Nilius, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano, A. M. Burow, J. Sauer
Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density Functional Theory
Phys. Rev. Lett. 106 (2011) 246801-1 - 4.

[RGG11]

Y. Romanyshyn, S. Guimond, D. Göbke, J. M. Sturm, H. Kuhlenbeck, J. Döbler, M. V. Ganduglia-Pirovano, J. Sauer and H.-J. Freund
Methanol Adsorption on V₂O₃(0001)
Top. Catal. 54 (2011) 669 - 684.

[BGS10]

V. Brázdová, M. V. Ganduglia-Pirovano and J. Sauer
Vanadia Aggregates on an Ultrathin Aluminium Oxide Film on NiAl(110)
J. Phys. Chem. C 114 (2010) 4983 - 4994.

[GPS10]

M. V. Ganduglia-Pirovano, C. Popa, J. Sauer, H. Abbott, A. Uhl, M. Baron, D. Stacchiola, O. Bondarchuk, S. Shaikhutdinov and H.-J. Freund
Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts
J. Am. Chem. Soc. 132 (2010) 2345 - 2349.

[BAB09]

M. Baron, H. Abbott, O. Bondarchuk, D. Stacchiola, A. Uhl, S.Shaikhutdinov, H.-J. Freund, C. Popa, M. V. Ganduglia-Pirovano and J. Sauer
Resolving the Atomic Structure of Vanadia Monolayer Catalysts: Monomers, Trimers and Oligomers on Ceria
Angew. Chemie Int. Ed. 48 (2009) 8006 - 8009.

[HGS09]

A. Hofmann, M. V. Ganduglia-Pirovano and J. Sauer
Vanadia and Water Coadsorption on Tetragonal Zirconia Surfaces
J. Phys. Chem. C 113 (2009) 18191 - 18203.

[TDS09]

T. Todorova, J. Döbler, M. Sierka and J. Sauer
Vanadium Oxides Supported on a Thin Silica Film Grown on Mo(112): Insights from DFT
J. Phys. Chem. C 113 (2009) 8336 - 8342.

[GRG09]

D. Göbke, Y. Romanyshyn, S. Guimond, J. M. Sturm, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer and H.-J. Freund
Formaldehyde Formation on Vanadia Surfaces-V₂O₃(0001) vs. V₂O₅(001): How Does the Stable Methoxy Intermediate Form?
Angew. Chem. Int. Ed. 48 (2009) 3695 - 3698 ; Angew. Chem. 121 (2009) 3750 - 3753.

[SGK09]

J. M. Sturm, D. Göbke, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer and H.-J. Freund
Partial Oxidation of Methanol on Well-Ordered V₂O₅(001)/Au(111) Thin Films
Phys. Chem. Chem. Phys. 11 (2009) 3290 - 3299.

[GDS09]

M. V. Ganduglia-Pirovano, J. L. F. Da Silva and J. Sauer
Density Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO₂(111)
Phys. Rev. Lett. 102 (2009) 026101-1 - 026101-4.

[KWS08]

S. Kaya, J. Weissenrieder, D. Stacchiola, T.K. Todorova, M. Sierka, J. Sauer, S. Shaikhutdinov and H.-J. Freund
Formation of one Dimensional Molybdenum Oxide on Mo (112)
Surf. Sci 602 (2008) 3338 - 3342.

[FTG08]

R. Fortrie , T. K. Todorova, M. V. Ganduglia-Pirovano and J. Sauer
Non Uniform Temperature Dependence of the Reactivity of Disordered VO_x/κ-Al₂O₃(001) Surfaces: A Density Functional Theory Based Monte Carlo Study
J. Chem. Phys. 129 (2008) 224710-1 - 224710-12.

[RGK08]

Y. Romanyshyn, S. Guimond, H. Kuhlenbeck, S. Kaya, R. P. Blum, H. Niehus, S. Shaikhutdinov,V. Simic-Milosevic, N. Nilius, H.-J. Freund, M. V. Ganduglia-Pirovano, R. Fortrie, J. Döbler and J. Sauer
Selectivity in methanol oxidation as studied on model systems involving vanadium oxides
J. Am. Chem. Soc. 130 (2008) 15143 - 15149.

Berichtszeitraum 2005/2 - 2008/1

[BNH07]

R.-P. Blum, H. Niehus, C. Hucho, R. Fortrie, M.V. Ganduglia-Pirovano, J. Sauer, S. Shaikhutdinov, and H.-J. Freund
Surface metal-insulator transition on a vanadium pentoxide (001) single crystal
Phys. Rev. Lett. 99 (2007) 226103.

[D07]

J. L. F. Da Silva
Stability of the Ce₂O₃ phases: A DFT+U investigation
Phys. Rev. B. 76 (2007) 193108.

[DGS07b]

J. L. F. Da Silva, M. V. Ganduglia-Pirovano, and J. Sauer
Formation of cerium orthovanadate (CeVO₄): A DFT+U study
Phys. Rev. B 76 (2007) 125117.

[DGS07a]

J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse
Hybrid Functionals Applied to Rare-Earth Oxides: The Example of Ceria
Phys. Rev. B 75 (2007) 045121.

[STS07]

M. Sierka, T. K. Todorova, J. Sauer, S. Kaya, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, and H.-J. Freund
Oxygen Adsorption on Mo(112) Surface Studied by Ab Initio Genetic Algorithm and Experiment
J. Chem. Phys. 126 (2007) 234710.

[GHS07]

M. V. Ganduglia-Pirovano, A. Hofmann, and J. Sauer
Oxygen Vacancies in Transition Metal and Rare Earth Oxides: Current state of understanding and remaining challenges
Surf. Sci. Rep. 62 (2007) 219 - 270.

[TGS07]

T.K. Todorova, M. V. Ganduglia-Pirovano and J. Sauer
Vanadium Oxides on Aluminium Oxide Supports. 3. Metastable κ-Al₂O₃(001) Compared to α-Al₂O₃(0001)
J. Phys. Chem. C 111 (2007) 5141-5153

[AGR06]

M. Abu Haija, S. Guimond, Y. Romanyshyn, A. Uhl, H. Kuhlenbeck, T. K. Todorova, M. V. Ganduglia-Pirovano, J. Döbler, J. Sauer and H.-J. Freund
Low Temperature Adsorption of Oxygen on Reduced V₂O₃(0001) Surfaces
Surf. Sci. 600 (2006) 1040-1047.

[KBD05]

G. Kresse, P. Blaha, J. L. F. Da Silva, and M. V.Ganduglia-Pirovano
Comment on: Taming multiple valency with density functionals: A case study of defective ceria
Phys. Rev. B 72 (2005) 237101.

[BGS05]

V. Brázdová, M. V. Ganduglia-Pirovano and J. Sauer
Vanadium Oxides on Aluminium Oxide Supports. 2. Structure, Vibrational Properties and Reducibility of V₂O₅ Clusters on α-Al₂O₃(0001)
Phys. Rev. B 109 (2005) 23532-23542

[TGS05]

T. K. Todorova, M. V. Ganduglia-Pirovano and J. Sauer
Vanadium Oxides on Aluminium Oxide Supports. 1. Surface Termination and Reducibility of Vanadia Films on α-Al₂O₃(0001)
Phys. Rev. B 109 (2005) 23523-23531

Berichtszeitraum 2002/2 - 2005/1

[BGS04a]

V. Brázdová, M.V. Ganduglia-Pirovano, and J. Sauer
Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates
Phys. Rev. B 69 (2004) 165420

[GS04a]

M. V. Ganduglia-Pirovano und J. Sauer
Stability of reduced V₂O₅(001) surface
Phys. Rev. B. 70 (2004) 045422

[GS04b]

M. V. Ganduglia-Pirovano und J. Sauer
Reduction of the (001) surface of γ-V₂O₅(001) compared to α-V₂O₅
J. Phys. Chem. B. 109 (2005) 374-380

[BGS04b]

V. Brázdová, M. V. Ganduglia-Pirovano und J. Sauer
Crystal structure and vibrational spectra of AlVO₄. A DFT study
J. Phys. Chem. B. 109 (2005) 394-400

[SGD03]

J. Sauer, V. Ganduglia-Pirovano, J. Döbler, A. Hofmann
Structure, Dynamics and Reactivity of Molecules, Clusters, and Solids
Humboldt-Spektrum 2-3 (2003) 90-95

[S03]

J. Sauer, Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
Proceedings of the 12^th Brazilian Catalysis Congress, Angra dos Reis/Brazil, 2003, 1157-1161

Berichtszeitraum 1999/2 - 2002/1

• S. F. Vyboishchikov und J. Sauer
  (V₂O₅)n Gas-Phase Clusters (n=1-12) Compared to V₂O₅ Crystal: DFT Calculations
  J. Phys. Chem. A 105 (2001) 8588 - 8598

• Sergei F. Vyboishchikov and J. Sauer
  Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations
  J. Phys. Chem. A 104 (2000) 10913-10922

• J. Sauer, M. Sierka und F. Haase
  Ab initio Modeling of Transition Structures
  In Transition State Modeling for Catalysis; Truhlar, D. G. und Morokuma, K., Herausg.; ACS Symposium Series 721; American Chemical Society: Washington 1999; Chap. 28, 358 - 367

• F. Haase und J. Sauer
  The Surface of Sulfated Zirconia - Periodic ab Initio Study of SulfuricAcid Adsorbed on ZrO₂ (101) and ZrO₂(001)
  J. Am. Chem. Soc. 120 (1998) 13503 - 13512