Sonderforschungsbereich 546

"Struktur, Dynamik und Reaktivität von Übergangsmetalloxid-Aggregaten"

Berichtszeitraum 2008/2 - 2011/1

[H11]

K. Hermann
Christallography and Surface Structure, an introduction for surface scientists and nanoscientists
Wiley-VCH, Berlin 2011, ISBN 978-3-527-41012-5

[GHH11]

C. Guo, K. Hermann, M. Hävecker, J. Thielemann, P. Kube, L. Girgsdies, A. Trunschke, J. Sauer, R. Schlögl
Structural Analysis of Silica-Supported Molybdena Based on X-Ray Spectroscopy: Quantum Theory and Experiment
J. Phys. Chem. 115 (2011) 15449 - 15458.

[SWH10b]

X. Shi, J. Wang, and K. Hermann
CO and NO adsorption and dissoziation at the β-Mo₂C(0001) surface: A density-functional theory study
J. Phys. Chem. C 114 (2010) 13630 - 13641.

[SWH10a]

X. Shi, J. Wang, and K. Hermann
Theoretical Cluster Studies on the Catalytic Sulfidation of MoO₃
J. Phys. Chem. C 114 (2010) 6791 - 6801.

[SJH09]

X. Shi, H. Jiao, K. Hermann, and J. Wang
CO Hydrogenation Reaction on Sulfided Molbdenum Catalysts
J. Mol. Catal. A: Chemical 312 (2009) 7 - 17.

[HCH09]

M. Hävecker, M. Cavalleri, R. Herbert, R. Follath, A. Knop-Gericke, C. Hess, K. Hermann, and R. Schlögl
Methodology for the structural characterisation of V_xO_y species supported on silica under reaction conditions by means of in situ O K-edge X-ray absorption spectroscopy
Phys. Status Solidi B 246 (2009) 1459 - 1469.

[CHK09]

M. Cavalleri, K. Hermann, A. Knop-Gericke, M. Hävecker, R. Herbert, C. Hess, A. Oesterreich, J. Döbler, and R. Schlögl
Analysis of Silica-Supported Vanadia by X-ray Absorption Spectroscopy: combined theoretical and expeimental studies
J. Catal. 262 (2009) 215 - 223.

[H08]

K. Hermann
Physical and Chemical Properties of Oxygen at Vanadium and Molybdenum Oxide Surfaces: theoretical case studies
Ch. 18 in “Computational Methods in Catalysis and Materials Science”, IDECAT Course book series, P. Sautet and R. van Santen Eds.)
Wiley-VCH, Weinheim (2008)), ISBN 978-3-527-32032-5, p. 375.

[KSA08]

E.A. Kröger, D.I. Sayago, F. Allegretti, M.J. Knight, M. Polcik, W. Unterberger, T. J. Lerotholi, K. A. Hogan, C. L. A. Lamont, M. Cavalleri, K. Hermann and D.P. Woodruff
The local structure of OH species on the V₂O₃(0001) surface: a scanned-energy mode photoelectron diffraction study
Surf. Sci. 602 (2008) 1267-1279.

Berichtszeitraum 2005/2 - 2008/1

[KHG07]

C. Kolczewski, K. Hermann, S. Guimond, H. Kuhlenbeck, and H.-J. Freund
Identification the Vanadyl Terminated V₂O₃(0001) Surface by Means of O K-edge NEXAFS: A combined theoretical and experimental study
Surf. Sci. 601 (2007) 5394 - .

[CHG07]

M. Cavalleri, K. Hermann, S. Guimond, Y. Romanyshyn, H. Kuhlenbeck and H.-J. Freund
X-ray Spectroscopic Fingerprints of Reactive Oxygen Sites at the MoO₃(010) Surface
Catalysis Today 124 (2007) 21 - .

[KWC06]

C. Kolczewski, F.J. Williams, R.L. Cropley, O.P.H. Vaughan, A.J. Urquhart, M.S. Tikhov, R.M. Lambert and K. Hermann
Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)
J. Chem. Phys. 125 (2006) 034701

[KPM06]

C. Kolczewski, R. Püttner, M. Martins, A.S. Schlachter, G. Snell, M.M. Sant’Anna, K. Hermann and G. Kaindl
Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C₆-ring-containing molecules
J. Chem. Phys. 124 (2006) 034302

Berichtszeitraum 2002/2 - 2005/1

[KH05a]

C. Kolczewski and K. Hermann
Oxygen 1s NEXAFS Spectra of the V₂O₅(010) Surface: theoretical studies using ab initio DFT cluster models
Physica Scripta T115 (2005) 128

[KH05b]

C. Kolczewski and K. Hermann
Ab intio DFT studies of oxygen K edge NEXAFS spectra for the V₂O₃(0001) Surface
Theoretical Chemistry Accounts (Theoretica Chimica Acta), online

[KH04a]

C. Kolczewski and K. Hermann
Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V₂O₅ (010) surface
Surf. Sci. 552 (2004) 98

[PKM04]

R. Püttner, C. Kolczewski, M. Martins, A. S. Schlachter, G. Snell, M. Santanna, J.Viefhaus, K. Hermann and G. Kaindl
The C 1s NEXAFS Spectrum of Benzene below Threshold: Rydberg or Valence Character of the Unoccupied σ-type Orbitals
Chem. Phys. Letters 393 (2004) 361

[TGW04]

R. Tokarz-Sobieraj, R. Grybos, M. Witko and K. Hermann
Oxygen sites at molybdena and vanadia surfaces: thermodynamics of the reoxidation process
Collect. Czech. Chem. Commun. 69 (2004) 121

[HR04]

K. Hermann and K. Reuter
Theoretische Bausteine zum Verständnis katalytischer Reaktionen an Übergangsmetall-Oxidoberflächen
MPG Jahrbuch 2003, S. 347

[CHW03a]

I. Czekaj, K. Hermann and M. Witko
Relaxation and Electronic Structure of the V₂O₃(0001) Surface: Ab initio Cluster Model studies
Surf. Sci. 525 (2003) 33

[CHW03b]

I. Czekaj, K. Hermann and M. Witko
Ab initio Density Functional Theory Studies on Oxygen Stabilization at the V₂O₃(0001) Surface
Surf. Sci. 545 (2003) 85

[CWH03a]

I. Czekaj, M. Witko and K. Hermann
Structure and Electronic Properties of the V₂O₃(0001) Surface: Ab initio Density Functional Theory Cluster Studies
Surf. Sci. 525 (2003) 46

[KH03]

C. Kolczewski and K. Hermann
Identification of oxygen sites at the V₂O₅(010) surface by core-level electron spectroscopy: Ab initio cluster studies.
J. Chem. Phys. 118 (2003) 7599

[CWH03b]

I. Czekaj, M. Witko and K. Hermann
Oxygen Adsorption at the V₂O₃(0001) Surface: DFT Cluster Model Studies
Annals of the Polish Academy of Sciences 2 (2003) 899

[HCW03]

K. Hermann, I. Czekaj and M. Witko
Importance of Relaxation on the Electronic Structure of Differently Terminated Vanadium Sesquioxide Surfaces: ab initio DFT studies
Proceedings 18th North American Catalysis Society meeting (2003) 138

Berichtszeitraum 1999/2 - 2002/1

• K. Hermann, A. Chakrabarti, A. Haras, M. Witko and B. Tepper
  Electronic Structure of Vanadium Dioxide: abinitio density functional theory studies of periodic and local systems
  Phys. Stat. Solidi (a) 187 (2001) 137

• K. Hermann and M. Witko
  Theory of physical and chemical behavior of transitionmetal oxides: vanadium and molybdenum oxides
  The Chemical Physics of Solid Surfaces, Kap. 4, S. 136-198; Bd. 9, Oxide Surface, D. P. Woodruff (Hrsg.), Elsevier Science, Amsterdam, 2001.

• A. Haras, M. Witko, D. R. Salahub and K. Hermann
  Electronic Properties of the VO₂(011)Surface; Density Functional Cluster Calculations
  Surf. Sci. 491 (2001) 77

• R. Tokarz-Sobieraj, K. Hermann, M. Witko, A. Blume,G. Mestl and R. Schögl
  Properties of Oxygen Sites at the MoO₃(010) Surface: Density Functional Theory Cluster Studiesand Photoemission Experiments
  Surf. Sci. 489 (2001) 107

• K. Hermann, M. Witko and R. Druzinic
  Electronic Properties, Structure and Adsorption at Vanadium Oxide: DensityFunctional Theory Studies
  Faraday Discussions 114 (1999) 53

• M. Witko, K. Hermann, R. Tokarz, R. Druzinic and A. Chakrabarti
  Electronic-Structure of Vanadia Systems: Systematic Theoretical Studies
  NATO ASI Series," Metal Ligand Interactions in Chemistry, Physics,and Biology", N. Russo and D. Salahub (Eds.), NATO Science Series C,Vol. 546 (2000), Kluwer Academic Publishers, Dordrecht, S. 417

• K.  Hermann, M. Witko, R. Druzinic and R. Tokarz
  Hydrogen Assisted Oxygen Desorption from the V₂O₅ (010) Surface
  Topics in Catalysis 11/12 (2000) 67 - 75

• M. Witko, R. Tokarz, J. Haber and K. Hermann
  Electronic Structure of Vanadyl Pyrophosphate: Cluster Model Studies
  J. Mol. Catal. A: Chem. 166 (2001) 59 - 72

• K. Hermann, M. Witko, R.Tokarz and R. Druzinic
  Oxygen Vacancies at Oxide Surfaces: ab initio Density Functional TheoryStudies on Vanadium Pentoxide
  Appl. Phys. A 72 (2001) 429 - 442

• Rok Druzinic
  Elektronische Struktur von Störstellen ankomplexen Oxidoberflächen: Dichtefunktionaluntersuchungen am Vanadiumpentoxid
  Dissertation,1996 - 2000, FU Berlin

• A. Chakrabarti, K. Hermann, R. Druzinic, M. Witko, F. Wagner and M. Petersen
  Geometric and Electronic Structure of Vanadium: A Density Functional Bulk and Surface Study
  Phys. Rev. B 59 (1999) 10583

• K. Hermann, A. Chakrabarti, R. Druzinic and M. Witko
  Ab Initio Density Functional Theory Studies of Hydrogen Adsorption at the V₂O₅(010) Surface
  Phys. Stat. Solidi a 173 (1999) 195

• K. Hermann, M. Witko, R. Druzinic, A. Chakrabarti, B. Tepper, M. Elsner, A. Gorschlüter, H. Kuhlenbeck and H.-J. Freund
  Properties and Identification of Oxygen Sites at the V₂O₅(010) Surface: Theoretical Cluster Studies and Photoemission Experiments
  J. Electr. Spectr. Rel. Phen. 98/99 (1999) 245

• K. Hermann and M. Witko
  Binding Schemes of Adsorbates at Metal Surfaces: Theoretical Cluster Studies
  J. Mol. Struct.(Theochem) 458 (1999) 81

• K. Hermann, M. Witko and A. Michalak
  Density Functional Studies of the Electronic Structureand Adsorption at Molybdenum Oxide Surfaces
  Catalysis Today 50 (1999) 567

• M. Witko, K. Hermann and R. Tokarz
  Adsorption and Reactions at the (010) V₂O₅ Surface: Cluster Model Studies
  Catalysis Today 50 (1999) 553

• M. Witko, R. Tokarz, J. Haber and K. Hermann
  Electronic Structure of Vanadyl Pyrophosphate: quantum-chemicalcluster model studies
  Proceedings ICC2000, Granada.