WG3 Publications Archive

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Large-scale SCC-DFTB calculations of reconstructed polar ZnO surfaces

S. E. Hubera, M. Hellström, M. Probst, K. Hermansson, P. Broqvist, Surf. Sci. 628, 50 (2014).

Occupation matrix control of d- and f-electron localisations using DFT + U

J. P. Allen and G. W. Watson, Phys. Chem. Chem. Phys. 16, 21016 (2014).

A first principles investigation of Bi2O3-modified TiO2 for visible light Activated photocatalysis: The role of TiO2 crystal form and the Bi3+ stereochemical lone pair

A. Lucid, A. Iwaszuk, M. Nolan, Mat. Sci. Semicon. Proc. 25, 59 (2014).

Oxygen Vacancies versus Fluorine at CeO2(111) A Case of Mistaken Identity?

J. Kullgren,  M. J. Wolf,  C.W. M. Castleton, P. Mitev, W. Briels, and K. Hermansson, Phys. Rev. Lett. 112, 156102 (2014).

Unraveling the Dynamic Nature of a CuO/CeO2 Catalyst for CO Oxidation in Operando: A Combined Study of XANES (Fluorescence) and DRIFTS

S. Y. Yao, K. Mudiyanselage, W. Q. Xu, A. C. Johnston-Peck, J. C. Hanson, T. P. Wu, D. Stacchiola, J. A. Rodriguez, H. Y. Zhao, K. A. Beyer, K. W. Chapman, P. J. Chupas, A. Martinez-Arias, R. Si, T. B. Bolin, W. J. Liu, and S. D. Senanayake, ACS Catal. 4, 1650 (2014).

Exceptional capability of CeO2– ZrO2 to “dissolve” europium oxide

C. Tiseanu, V.I. Parvulescu, D. Avram, B. Cojocaru, M. Sanchez-Dominguez, Dalton Trans. 43, 7622 (2014).

Improving the CO-PROX Performance of Inverse CeO2/CuO Catalysts: Doping of the CuO Component with Zn

A. López Cámara, V. Cortés Corberán, L. Barrio, G. Zhou, R. Si, J. C. Hanson, M. Monte, J. C. Conesa, J. A. Rodriguez, and A. Martínez-Arias, J. Phys. Chem. C 118, 9030 (2014).

Molecular Scale Transition Metal Oxide Nanocluster-Surface Modified Titanium Dioxide as Solar Activated Environmental Catalysts

H. Tada, Q. Jin, A. Iwaszuk, M. Nolan, J. Phys. Chem. C 118, 12077 (2014).

Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces

J. Kullgren, K. Hermansson, and P. Broqvist, Phys. Status Solidi RRL, 8, 600 (2014).

Size and Structure Effects Controlling the Stability of the Liquid Organic Hydrogen Carrier Dodecahydro-N-ethylcarbazole during Dehydrogenation over Pt Model Catalysts

M. Amende, C. Gleichweit, S. Schernich, O. Höfert, M. P. A. Lorenz, W. Zhao, M. Koch, K. Obesser,C. Papp, P. Wasserscheid, H.-P. Steinrück, and J. Libuda, J. Phys. Chem. Lett. 5 , 14984 (2014).