Sweden recently became a member of the European CECAM organisation
( We invite you to the first joint Uppsala-Stockholm

Thursday 26 January 2017, at 15.15: The Ångström Laboratory, Å4004
Friday 27 January 2017, at 11.00:
Theor. Chem. & Biology, Roslagstullsbacken 15, Alba Nova (KTH)

Professor Konstantin Neyman, University of Barcelona
Modelling catalytic nanomaterials
– as simple as possible, but not simpler

The speaker is a Faculty of Science and Technology Visiting Professor of Uppsala University for Winter 2016-17. He is also an ICREA Research Professor at the Department of Materials Science and Physical Chemistry of the University of Barcelona. He is an international authority in computational materials science, and nanostructured materials in particular.

In heterogeneous catalysts, active metal components are present as nano-aggregates of thousands of atoms. Due to their sizes, these nano-aggregates remain inaccessible to first-principles quantum-mechanical calculations. However, such species can be represented rather realistically by computationally tractable smaller metal nanoparticles (NPs) whose surface sites marginally change the reactivity with increasing particle size [1]. I will illustrate this for Pd catalysts [2, 3] as well as for the building of active sites on Pt/ceria catalysts [4-6]. I will show that employment of common slab models, which neglect the nanoscopic effects in these and similar systems, can lead to severe misrepresentation of the surface reactivity.

Dedicated NP models, as proposed by us, expose a variety of active sites, the structure and geometric flexibility of which notably better match those of the sites present in technical catalysts.


  1. S.M. Kozlov, K.M. Neyman, Top. Catal. 56 (2013) 86
  2. K.M. Neyman, S. Schauermann, Angew. Chem. Int. Ed. 49 (2010) 4743
  3. H.A. Aleksandrov, …, K.M. Neyman, Angew. Chem. Int. Ed. 53 (2014) 13371
  4. G.N. Vayssilov, …, K.M. Neyman, J. Libuda, Nature Mater. 10 (2011) 310
  5. A. Bruix, …, K.M. Neyman, et al., Angew. Chem. Int. Ed. 53 (2014) 10525
  6. Y. Lykhach, …, V. Matolín, K.M. Neyman, J. Libuda, “Counting electrons on
    supported nanopartic­les.” Nature Mater. 15 (2016) 284


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