WG1 Publications Archive

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Periodic DFT Study of Rutile IrO2: Surface Reactivity and Catechol Adsorption

O. Matz and M. Calatayud, J. Phys. Chem. C (2017), in press.

Water Gas Shift over Metal-Free Nanocrystalline Ceria: An Experimental and Theoretical Study

S.L. Suib, S. Senanayake, D. Vovchok, C. Guild, D. Kriz, A. Bruix, B. Hammer, J. Llorca, W. Xu, A. El-Sawy, S. Biswas, J. Rodriguez, Chem. Cat. Chem. 9, 1373 (2017).

Adsorption and Dimerization of Late Transition Metal Atoms on the Regular and Defective Quartz (001) Surface

P. Schlexer and G. Pacchioni, Top. Catal. 60, 459 (2017).

Room-Temperature Activation of Methane and Dry Re-forming with CO2 on Ni-CeO2(111) Surfaces: Effect of Ce3+ Sites and Metal− Support Interactions on C−H Bond Cleavage

P. G. Lustemberg, P. J. Ramírez, Z. Liu, R. A. Gutiérrez, D. G. Grinter, J. Carrasco, S. D. Senanayake, J. A. Rodriguez, and M. V. Ganduglia-Pirovano, ACS Catal. 6, 8184 (2016).

Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)

S. Prada, L. Giordano, G. Pacchioni, and J. Goniakowski, Appl. Surf. Sci. 390, 578 (2016).

Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism

E. Albanese, M. Leccese, C. Di Valentin, and G. Pacchioni, Sci. Rep. 6, 31435 (2016).

Effect of Nanostructuring on the Reactivity of Zirconia: A DFT+ U Study of Au Atom Adsorption

A. Ruiz Puigdollers, F. Illas, G. Pacchioni, J. Phys. Chem. C 120, 17604 (2016).

Diffusion Barriers Block Defect Occupation on Reduced CeO2(111)

P. G. Lustemberg, Y. Pan, B. J. Shaw, D. Grinter, C. Pang, G. Thornton, R. Pérez, M. V. Ganduglia-Pirovano and N. Nilius, Phys. Rev. Lett. 116, 236101 (2016).

Dopant-Induced Diffusion Processes at Metal-Oxide Interfaces Studied for Fe-and Cr-Doped MgO/Mo(001) Model Systems

S. Benedetti, N. Nilius, S. Valeri, S. Tosoni, E. Albanese and G. Pacchioni, J. Phys. Chem. C 120, 13604 (2016).

Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of γ-Monoclinic WO3

M. Gerosa, C. Di Valentin, G. Onida, C. E. Bottani, and G. Pacchioni, J. Phys. Chem. C 120, 11716 (2016).