Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 18: Focus Session: Frontiers in Reducible Oxide Surface Science II

O 18.2: Hauptvortrag

Montag, 12. März 2018, 15:30–16:00, HE 101

Multiscale modelling of metal oxide interfaces and nanoparticles — •Kersti Hermansson — Department of Chemistry-Ångström Laboratory, Uppsala University, Uppsala (Sweden)

In the scientific literature, a full arsenal of experimental methods are being used to help characterize redox-active metal oxide surfaces and interfaces such interfaces. At the same time, the number of theoretical studies steadily increases, providing mechanistic information at a detail that is hard to beat by experiment. Here the major challenges are (i) how to build a structural model that captures the complexity and imperfections of the real system at hand, and (ii) how to find interaction models that are good enough.

I will discuss some efforts in the development of multiscale modelling approaches for surfaces and interfaces of metal oxides (e.g. CeO2, ZnO, MgO) with and without interacting molecules (e.g. water), including combinations of DFT, tight-binding-DFT, and reactive force-field simulations. Can calculations without explicit electrons really be used instead of quantum-mechanical calculations when the electrons are so closely coupled to the functionality as they are for redox-active metal oxides?

I will also inform about the European Materials Modelling Council (https://emmc.info/), and our efforts to promote the use of materials modelling in industry and the quality of the modelling results; the EMMC is open to everyone interested.