WG1 Publications Archive

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Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT

C. Di Valentin, F. Wang, G. Pacchioni, Top. Catal. 56, 1404 (2013).

Spectroscopic Evidences of Charge Transfer Phenomena and Stabilization of Unusual Phases at Iron Oxide Monolayers Grown on Pt(111)

L. Giordano, G. Pacchioni, C. Noguera, J. Goniakowski, Top. Catal. 56, 1074 (2013).

Evidence for Subsurface Ordering of Oxygen Vacancies on the Reduced CeO2(111) Surface Using Density-Functional and Statistical Calculations

G. E. Murgida, M. V. Ganduglia-Pirovano, Phys. Rev. Lett. 110, 246101 (2013).

CO Oxidation on Metal-Supported Ultrathin Oxide Films: What Makes Them Active?

Y. Martynova, S. Shaikhutdinov, and H.-J. Freund, Chem. Cat. Chem. 5, 2162 (2013).

Hole Scavenging by Organic Adsorbates on the TiO2 Surface: A DFT Model Study

C. Di Valentin and D. Fittipaldi, J. Phys. Chem. Lett. 4, 1901 (2013).

Paramagnetic Defects in Polycrystalline Zirconia: An EPR and DFT Study

C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. Di Valentin, and G. Pacchioni, Chem. Mater. 25, 2243 (2013).

From Heterolytic to Homolytic H2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support

H.-Y. T. Chen , L. Giordano, and G. Pacchioni, J. Phys. Chem. C  117, 10623 (2013).

Charging of Gold Atoms on Doped MgO and CaO: Identifying the Key Parameters by DFT Calculations

S. Prada , L. Giordano, and G. Pacchioni, J. Phys. Chem. C 117, 9943 (2013).

Theoretical Studies of the Adsorption of CO and C on Ni(111) and Ni/CeO2(111): Evidence of a Strong Metal-Support Interaction

J. Carrasco, L. Barrio, P. Liu, J. A. Rodriguez, M. V. Ganduglia-Pirovano, J. Chem. Phys. C 117, 8241 (2013).

Polarity compensation in low-dimensional oxide nanostructures: The case of metal-supported MgO nanoribbons

J. Goniakowski, L. Giordano, and C. Noguera, Phys. Rev. B 87, 035405 (2013).