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.

Exploiting micro-scale structural and chemical observations in real time for understanding chemical conversion: LEEM/PEEM studies over CeOx–Cu(111)

T. Duchoň, J. Hackl, J. Höcker, K. Veltruská, V. Matolín, J. Falta, S. Cramm, S. Nemšák, C. M. Schneider, J. I. Flege and S. D. Senanayake, Ultramicroscopy (2017), in press.

Reduction and oxidation of Au adatoms on the CeO2(111) surface – DFT+U versus hybrid functionals

C. Penschke, J. Paier, Phys. Chem. Chem. Phys. 19, 12546 (2017).

Cerium-doped bioactive 45S5 glasses: spectroscopic, redox, bioactivity and biocatalytic properties

V. Nicolini, G. Malavasi, L. Menabue, G. Lusvardi, F. Benedetti, S. Valeri, P. Luches, J. Mater. Science 52, 8845 (2017).

Epitaxial NiWO4 films on Ni(110): Experimental and theoretical study of surface stability

N. Doudin, S. Pomp, M. Blatnik, R. Resel, M. Vorokhta, J. Goniakowski, C. Noguera, F.P. Netzer, S. Surnev, Surf. Sci., 659  20(2017).

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).

Mechanism of Ethanol Photo-Oxidation on Anatase TiO2 (101) Single Crystal

K. Katsiev, G. Harrison, H. Alghamdi, Y. Alsalik, A. Wilson, G. Thornton, and H. Idriss, J. Phys. Chem. C 121, 1940 (2017).

Self-Consistent-Charge Density-Functional TightBinding (SCC-DFTB) Parameters for Ceria in 0D to 3D

J. P. Kullgren, M. J. Wolf, K. Hermansson, C. Köhler, B. Aradi, T. Frauenheim, and P. Broqvist, J. Phys. Chem. C 121, 4593 (2017).

Atomic Ordering and Sn Segregation in Pt–Sn Nanoalloys Supported on CeO2 Thin Films

A. Neitzel, G. Kovács, Y. Lykhach, S. M. Kozlov, N. Tsud, T. Skála, M. Vorokhta, V. Matolín, K. M. Neyman and J. Libuda, Top. Catal. 60, 522 (2017).