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DFT-based multi-scale modelling of materials and nanoparticles
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2017 (English)Conference paper, Oral presentation with published abstract (Refereed)
Abstract [en]

Redox-active metal oxide surfaces and interfaces ‒ such as electrodes, catalysts, and sensors ‒ play crucial roles in our society and in the development of new materials and greener technologies. In the scientific literature, a full arsenal of experimental methods are being used to help to characterize such materials interfaces. Simultaneously, the (ever-increasing) theoretical materials studies in the literature provide structural and mechanistic information at a detail that is difficult to beat by experiments – but are the models accurate enough? There are at least two major challenges in materials modelling: (i) how to build structural models that capture the complexity and imperfections of the real systems, and (ii) how to find good enough interaction models (say a DFT functional [1] or a force-field). Here mimicking the interactions and chemical properties of materials without explicit electrons present is a formidable task, especially when the transfer of electrons is closely coupled to the material's functionality, as is the case for redox-active metal oxides.

I will discuss some of our efforts in the development of a multiscale modelling approach for surfaces and interfaces of metal oxides (e.g. CeO2, ZnO, MgO) – with and without interacting molecules (e.g. O2 and water).

In summary, we combine a range of theoretical methods including DFT [2], tight-binding-DFT [3], and reactive force-field simulations [4] in a consistent multi-scale approach to examine the properties of oxide nanosystems. We generate images and spectra to make direct comparisons with the experimental counterparts (e.g. IRRAS spectra [5]), but we also generate properties that cannot be measured by experiments such as the water dipole moment enhancement on a surface (often much larger [1] than in liquid water!). I will also inform about the European Materials Modelling Council (https://emmc.info/), and our efforts to promote the use and quality of materials modelling in industry; the EMMC is open to everyone interested.

 

References

[1] G. G. Kebede, D. Spångberg, P. D. Mitev, P. Broqvist, K. Hermansson, "Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001), The Journal of Chemical Physics 146, 064703 (2017).

 [2] M. Hellström, D. Spångberg, K. Hermansson, "Treatment of Delocalized Electron Transfer in Periodic and Embedded Cluster DFT Calculations: The Case of Cu on ZnO (10-10)", Journal of Computational Chemistry 36, 2394 (2015).

 [3] J. Kullgren, M. J. Wolf, K. Hermansson, Ch. Köhler, B. Aradi,Th. Frauenheim, and P. Broqvist, "Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D". J. Phys. Chem. C  121, 4593−4607 (2017).

 [4] P. Broqvist, J. Kullgren, M. J. Wolf, A. C. T. van Duin, K. Hermansson, "A ReaxFF force-field for ceria bulk, surfaces and nanoparticles", J. Phys. Chem. C 119, 13598 (2015).

 [5] S. Hu, Z. Wang, A. Mattsson, L. Österlund, K. Hermansson, "Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)", J. Phys. Chem. C 119, 5403 (2015).

Place, publisher, year, edition, pages
2017.
National Category
Inorganic Chemistry Materials Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-338373OAI: oai:DiVA.org:uu-338373DiVA: diva2:1171960
Conference
DFT2017 21-25 Aug 2017, Tällberg, Sweden
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08

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