Sonderforschungsbereich 546

"Struktur, Dynamik und Reaktivität von Übergangsmetalloxid-Aggregaten"

Publikationen im TP A4:


Berichtszeitraum 2008/2 - 2011/1

[JWC11]
L. Jiang, T. Wende, P. Claes, S. Bhattacharyya, M. Sierka, G. Meijer, P. Lievens, J. Sauer and K. R. Asmis
Electron distribution in Partially Reduced Mixed metal Oxide Systems: Infrared Spectroscopy of CemVnOo+ Gas Phase Clusters
J. Phys. Chem. A. 115 (2011) 11187 - 11192.
[KSD11]
K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G. Meijer
Structural Diversity and Flexibility of MgO Gas-Phase Clusters
Angew. Chem. Int. Ed. 50 (2011) 1716 - 1719.
[WDJ10]
T. Wende, J. Döbler, L. Jiang, P. Claes, E. Janssens, P. Lievens, G. Meijer, K. R. Asmis and J. Sauer
Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by V4O10+
Int. J. Mass Spectrom. 297 (2010) 102 - 106.
[LUB10]
D. Löffler, J. J. Uhlrich, M. Baron, B. Yang, X. Yu, L. Lichtenstein, L. Heinke, C. Büchner, M. Heyde, S. Shaikhutdinov, H.-J. Freund, R. Wlodarczyk, M. Sierka and J. Sauer
Growth and Structure of Crystalline Silica Sheet on Ru(0001)
Phys. Rev. Letters 105 (2010) 146104-1 - 146104-1.
[SSW10]
J. Seifert, A. Schüller, H. Winter, R. Wlodarczyk, J. Sauer and M. Sierka
Diffraction of fast atoms during grazing scattering from the surface of an ultrathin silica film on Mo(112)
J. Phys. Chem. B. 82 (2010) 035436-1 - 035436-10.
[GDS10]
L. Gregoriades, J. Döbler and J. Sauer
Oxidation of Methanol to Formaldehyde on Silica-Supported Molybdena: Density Functional Theory Study on Models of Mononuclear Sites
J. Phys. Chem. C. 114 (2010) 2967 - 2979.
[SDS09]
M. Sierka, J. Döbler, J. Sauer, H.-J. Zhai and L.-S. Wang
The [(Al2O3)2]- Anion Cluster: Electron Localization-Delocalization Isomerism
Chem. Phys. Chem. 10 (2009) 2410 - 2413.
[RS09]
X. Rozanska and J. Sauer
Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to other Vanadium Oxide Species
J. Phys. Chem. A 113 (2009) 11586 - 11594.
[DPS09]
J. Döbler, M. Pritzsche and J. Sauer
Vibrations of Silica Supported Vanadia: Variation with Particle Size and Local Surface Structure
J. Phys. Chem. C 113 (2009) 12454 - 12464.
[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.
[BSD09]
A. M. Burow, M. Sierka, J. Döbler and J. Sauer
Point Defects in CaF2 and CeO2 Investigated by the Periodic Electrostatic Embedded Cluster Method
J. Chem. Phys. 130 (2009) 174710-1 - 174710-11.
[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 VOx/κ-Al2O3(001) Surfaces: A Density Functional Theory Based Monte Carlo Study
J. Chem. Phys. 129 (2008) 224710-1 - 224710-12.
[SJL08]
D. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K.R. Asmis, J. Döbler, M. Sierka and J. Sauer
Identification of Conical Structures in Small Aluminium Oxide Clusters: Infrared Spectroscopy of (Al2O3)1-4 (AlO)+
J. Am. Chem. Soc. 130 (2008) 15143 - 15149.
[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
Topics in Catal. 50 (2008) 106 - 115.
[SBW08]
G. Santambrogio, M. Brümmer, L. Wöste, J. Döbler, J. Sauer, G. Meijer and K. R. Asmis
Gas Phase Vibrational Spectroscopy of Mass-Selected Vanadium Oxide Cluster Anions
Phys. Chem. Chem. Phys. 10 (2008) 3992 - 4005.
[RS08]
X. Rozanska and J. Sauer
Oxidative Conversion of C1-C3 Alkanes by Vanadium Oxide Catalysts. DFT results and their accuracy
Int. J. Quant. Chem. 108 (2008) 2223 - 2228.
[RKS08]
X. Rozanska, E. V. Kondratenko and J. Sauer
Oxidative dehydrogenation of propane: Differences between N2O and O2in the reoxidation of reduced vanadia sites and consequences for selectivity
J. Catal. 256 (2008) 84 - 94.
[FDH08]
S. Feyel, J. Döbler, R. Höckendorf, M. K. Beyer, J. Sauer and H. Schwarz
Activation of Methane by Oligomeric (Al2O3)x+ (x = 3, 4, 5): The Role of Oxygen-Centered Radicals in Thermal Hydrogen-Atom Abstraction
Angew. Chem. Int. Ed. 47 (2008) 1946 - 1950 ; Angew. Chem. 120 (2008) 1972 - 1976.


Berichtszeitraum 2005/2 - 2008/1

[OBL08]
C. Ohde, M. Brandt, C. Limberg, J. Döbler, B. Ziemer, and J. Sauer
V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium complexes and their properties
Dalton Trans. 5 (2008) 326 - 331.
[ZDS07]
H.-J. Zhai, J. Döbler, J. Sauer, and L.-S. Wang
Probing the Electronic Structure of Early Transition Metal Oxide Clusters: Polyhedral Cages of (V2O5)n- (n = 2-4) and (M2O5)2- (M = Nb, Ta)
J. Am. Chem. Soc. 129 (2007) 13270 - 13276.
[FSS07]
S. Feyel, H. Schwarz, D. Schröder, C. Daniel, H. Hartl, J. Döbler, J. Sauer, G. Santambrogio, L. Wöste and K. Asmis
Gas-Phase Infrared Photodissociation Spectroscopy of Tetravanadiumoxo and Oxo-Methoxo Cluster Anions
ChemPhysChem 8 (2007) 1640 - 1647.
[AS07]
K. R. Asmis and J. Sauer
Mass-selective Vibrational Spectroscopy of Vanadium Oxide Cluster Ions
Mass Spectrom. Rev. 26 (2007) 542 - 562.
[RFS07]
X. Rozanska, R. Fortrie and J. Sauer
Oxidative Dehydrogenation of Propane by Monomeric Vanadium Oxide Sites on Silica Support
J. Phys. Chem. C 111 (2007) 6041 - 6050.
[SDS07]
M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Brümmer, L. Wöste, E. Janssens, G. Meijer and K. R. Asmis
Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase
Angew. Chem. 119 (2007) 3437-3440; Angew. Chem. Int. Ed. 46 (2007) 3372-3375.
[FDS06]
S. Feyel, J. Döbler, D. Schröder, J. Sauer and H. Schwarz
Thermal Activation of Methane by Tetranuclear [V4O10]+
Angew. Chem. 118 (2006) 4797-4801; Angew. Chem. Int. Ed. 45 (2006) 4681-4685.
[FSR06]
S. Feyel, D. Schröder, X. Rozanska, J. Sauer and H. Schwarz
Gas-Phase Oxidation of Propane and 1-Butene with [V3O7]+: Experiment and Theory in Concert
Angew. Chem. Int. Ed. 45 (2006) 4677-4681.
[GAK06]
S. Guimond, M. Abu Haija, S. Kaya, J. Lu, J. Weissenrieder, S. Shaikhutdinov, H. Kuhlenbeck, H.-J. Freund, J. Döbler and J. Sauer
Vanadium oxide surfaces and supported vanadium oxide nanoparticles
Topics in Catalysis 38 (2006) 117-125.
[SES06]
D. Schröder, M. Engeser, H. Schwarz, E.C.E. Rosenthal, J. Döbler and J. Sauer
Degradation of Ionized OV(OCH3) in the Gas Phase. From the Neutral Compound all the Way down to the Quasi-Terminal Fragments VO+ and VOH+
Inorg. Chem. 45 (2006) 6235-6245.
[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.
[JSB06]
E. Janssens, G. Santambrogio, M. Brümmer, L. Wöste, P. Lievens, J. Sauer, G. Meijer and K. R. Asmis
Isomorphous Substitution in Bimetallic Oxide Clusters
Phys. Rev. Lett. 96 (2006) 233401.
[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.
[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) 076103-1 - 076103-4.


Berichtszeitraum 2002/2 - 2005/1

[DPS05]
J. Döbler, M. Pritzsche und J. Sauer
Oxidation of Methanol to Formaldehyde on Supported Vanadium Oxide Catalysts Compared to Gas Phase Molecules
J. Am. Chem. Soc. 127 (2005) 10861-10868.
[ASB05]
K. Asmis, G. Santambrogio, M. Brümmer, J. Sauer
Polyhedral Vanadium Oxide Cages: Infrared Spectra of Cluster Anions and Size-Induced d Electron Localization
Angew. Chem. 117 (2005) 3182-3185 ; Angew. Chem. Int. Ed. 44 (2005) 3122-3125.
[SD04]
J. Sauer und J. Döbler
Structure and Reactivity of V2O5: Bulk Solid, Nanosized Clusters, Species Supported on Silica and Alumina, Cluster Cations and Anions
Dalton Trans. 19 (2004) 3116-3121.
[TQB04]
C. Thieuleux, E. A. Quadrelli, J.-M. Basset, J. Döbler und J. Sauer
Methane Activation by Silica-Supported Zr(IV) Hydrides: the Dihydride [(≡SiO)2ZrH2] Is Much Faster than the Monohydride [(≡SiO)3ZrH]
Chem. Commun. 15 (2004) 1729-1731.
[MIG04]
N. Magg, B. Immaraporn, J. B. Giorgi, T. Schroeder, M. Bäumer, J. Döbler, Z. Wu, E. Kondratenko, M. Cherian, M. Baerns, P. C. Stair, J. Sauer und H.-J. Freund
Vibrational Spectra of Alumina- and Silica-Supported Vanadia Revisited: An Experimental and Theoretical Model Catalyst Study
J. Catal. 226 (2004) 88-100.
[AMB04]
K. R. Asmis, G. Meijer, M. Brümmer, C. Kaposta, G. Santambrogio, L. Wöste und J. Sauer
Gas Phase Infrared Spectroscopy of Mono- and Divanadium Oxide Cluster Cations
J. Chem. Phys. 120 (2004) 6461-6470.
[SLE04]
D. Schröder, J. Loos, M. Engeser, H. Schwarz, H.-C. Jankowiak, R. Berger, R. Thissen, O. Dutuit, J. Döbler und J. Sauer
Ion chemistry of OV(OCH3)3: in the Gas Phase: Molecular Cations and Anions and Their Primary Fragmentations
Inorg. Chem. 43 (2004) 1976-1985.
[PWS04]
M. Pykavy, C. van Wüllen und J. Sauer
Electronic ground states of the V2O4+/0/- species from multireference correleation and density functional studies
J. Chem. Phys. 120 (2004) 4207-4215.
[LBS04]
S. Lillehaug, K. J. Børve, M. Sierka and J. Sauer
Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites on silica. Part I. C-H activation by σ-bond metathesis
J. Phys. Org. Chem. 17 (2004) 990-1006
[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 Reqctivity of Solid Catalysts - Quantum Chemical Approach
Proceedings of the 12th Brazilian Catalysis Congress, Angra dos Reis/Brazil, 2003, 1157-1161


Berichtszeitraum 1999/2 - 2002/1


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