Sonderforschungsbereich 546

"Struktur, Dynamik und Reaktivität von Übergangsmetalloxid-Aggregaten"

Berichtzeitraum 2008/2 - 20011/1

1.a) Referierte Veröffentlichungen in wissenschaftlichen Zeitschriften

[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., in press.

[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 Aluminum Oxide Supports. 3. Metastable κ-Al₂O₃(001) Compared to α-Al₂O₃(0001)
J. Phys. Chem. C 111 (2007), 5141 - 5153.

[SKW06]

D. Stacchiola, S. Kaya, J. Weissenrieder, H. Kuhlenbeck, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, and J. Sauer, Synthesis and Structure of Ultrathin Auminosilicate Films
Angew. Chem. 118 (2006) 7798 - 7801; Angew. Chem. Int. Ed. 45 (2006) 7636 - 7639.

[LKW06]

J.-L. Lu, S. Kaya, J. Weissenrieder, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Gao, S. Shaikhutdinov, and H.-J. Freund, Formation of One-Dimensional Crystalline Silica on a Metal Substrate
Surf. Sci. Lett. 600 (2006) L164 - L168.

[STK06]

M. Sierka, T. K. Todorova, S. Kaya, D. Stacchiola, J. Weissenrieder, J. Lu, H. Gao, S. Shaikhutdinov, H.-J. Freund, and J. Sauer, Interplay between Theory and Experiment in the Quest for Silica with Reduced Dimensionality Grown on a Mo(112) Surface
Chem. Phys. Lett. 424 (2006) 115 - 119.

[TSS06]

T. K. Todorova, M. Sierka, J. Sauer, S. Kaya, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, and H.-J. Freund, Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Combined Experimental and Theoretical Study
Phys. Rev. B 73 (2006) 165414.

[AGR06]

M. Abu Haija, S. Guimond, Y. Romanyshyn, A. Uhl, H. Kuhlenbeck, T. K. Todorova, M. V. Ganduglia-Pirovano, J. D%ouml;bler, J. Sauer, and H.-J. Freund, Low Temperature Adsorption of Oxygen on Reduced V₂O₃(0001) Surfaces
Surf. Sci. 600 (2006) 1497-1503.

[BGS05]

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

[TGS05]

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

[WKL05]

J. Weissenrieder, S. Kaya, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, and J. Sauer, Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Two-Dimensional Network of SiO₄ Tetrahedra
Phys. Rev. Lett. 95 (2005) 076103.

[KBD06]

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.

1.b) Referierte Veröffentlichungen auf wesentlichen Fachkongressen

[S07]

J. Sauer, Structure and Reactivity of Solid Catalysts - Quantum Chemical Approach
in: K. Eguchi, M. Machida, I. Yamanaka, (Herausg.), "Science and Technology in Catalysis 2006", Proceedings of the 5th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), Tokio/Japan, 2006, (Stud. in Surf. Sci. and Catal., Bd. 172), Kodansha/Tokio, Elsevier/Amsterdam, 2007, pp. 19 - 26.

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