O. Diwald, K. P. McKenna, A. L. Shluger, in “Computational Modeling of Inorganic Nanomaterials” edited by S. T. Bromley, M. Zwijnenburg; CRC Press, (2016).
Publications Archive
Click on title to be redirected to the paper (DOI link).
A DFT study of the acidic–basic properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules
H.-Y. T. Chen, S. Tosoni, and G. Pacchioni, Surf. Sci. 652, 163 (2016).
The Effect of Composition on Structural, Thermal, Redox and Bioactive Properties of Ce-Containing Glasses
V. Nicolini, E. Varini, G. Malavasi, L. Menabue, M. C. Menziani, G. Lusvardi, A. Pedone, F. Benedetti, P. Luches, Mater. Design 97, 73 (2016).
Dicyclohexylmethane as a Liquid Organic Hydrogen Carrier: A Model Study on the Dehydrogenation Mechanism over Pd(111)
M. Amende, C. Gleichweit, T. Xu, O. Höfert, M. Koch, P. Wasserscheid, H. P. Steinrück, C. Papp, and J. Libuda, Catal. Lett. 146, 851 (2016).
A perfectly stoichiometric and flat CeO2(111) surface on a bulk-like ceria film
C. Barth, C. Laffon, R. Olbrich, A. Ranguis, P. Parent, M. Reichling, Sci. Rep. 6, 21165 (2016).
Characterization and catalytic properties of CuO/CeO2/MgAl2O4 for preferential oxidation of CO in H2-rich streams
A. Elmhamdi, R. Castañeda, A. Kubacka, L. Pascual, K. Nahdi, and A. Martínez-Arias, Appl. Catal. B: Environm. 188, 292 (2016).
Incorrect DFT-GGA predictions of the stability of non-stoichiometric/polar dielectric surfaces: the case of Cu2O(111)
N. Nilius, H. Fedderwitz, Gro, C. Noguera, and J. Goniakowski, Phys. Chem. Chem. Phys. 18, 6729 (2016).
Methanol adsorption on monocrystalline ceria surfaces
C. Yang, F. Bebensee, A. Nefedov, C. Wöll, T. Kropp, L. Komissarov, C. Penschke, R. Moerer, J. Paier, J. Sauer, J. Catal. 336, 166 (2016).
Electronic Reducibility Scales with Intergranular Interface Area in Consolidated In2O3 Nanoparticles Powders
D. Thomele, N. Siedl, J. Bernardi, and O. Diwald, J. Phys. Chem. C 120, 4581 (2016).
Gold catalysts supported on Y-modified ceria for CO-free hydrogen production via PROX
L. Ilieva, P. Petrova, G. Pantaleo, R. Zanella, L.F. Liotta, V. Georgiev, S. Boghosian, Z. Kaszkur, J.W. Sobczak, W. Lisowski, A.M. Venezia, T. Tabakova, Appl. Catal. B 188, 154 (2016).
