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Multiscale modelling of reactive metal oxide interfaces
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]

Chemically active metal oxide surfaces and interfaces ‒catalysts, sensors, electrodes‒ play crucial roles in our society and in the development of new technologies. Modelling such complex systems is by no means easy, and the computational scientist needs to make shrewd decisions about both the choice of structural model for the interface and the choice of total-energy method. This presentation concerns static and dynamic condensed-matter chemistry modelling of metal oxide surfaces, interfaces, nanoparticles.

 

I will discuss some of our efforts to develop multiscale modelling protocols for metal oxide surfaces, nanoparticles and interfaces (e.g. CeO2 and ZnO) – with and without interacting molecules. We combine a range of theoretical methods including DFT, tight-binding-DFT, and reactive force-field models. A key question here is whether it is really possible to model redox-active metal oxides without including the electrons?

 

Adequate models for post-processing of simulation data is as important as the data generation itself, since the post-processing links directly to experimental methods for e.g. surface characterization, such as spectra and images.  I will also discuss some of our efforts in this field.

 

Chemically active metal oxide surfaces and interfaces ‒catalysts, sensors, electrodes‒ play crucial roles in our society and in the development of new technologies. Modelling such complex systems is by no means easy, and the computational scientist needs to make shrewd decisions about both the choice of structural model for the interface and the choice of total-energy method. .   I will discuss some of our efforts to develop multiscale modelling protocols for metal oxide surfaces, nanoparticles and interfaces (e.g. Ceria and ZnO) – with and without interacting molecules. We combine a range of theoretical methods including DFT, tight-binding-DFT, and reactive force-field models. A key question here is: Is it possible to model redox-active metal oxides without including the electrons?   Adequate models for post-processing of simulation data is as important as the data generation itself, since the post-processing links directly to experimental methods for, e.g., surface characterization, such as spectra and images.  I will also discuss some of our efforts in this field.

References:

 [1] M. Hellström, K. Jorner, M. Bryngelsson, S.E. Huber, J. Kullgren, Th. Frauenheim, P. Broqvist, "An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System", J. Phys. Chem. C, 2013, 117, 17004.

[2] 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, 2015, 119, 13598.

[3] 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, 2015, 36, 2394.

[4] 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, 2015, 119, 5403.

Place, publisher, year, edition, pages
2017.
National Category
Inorganic Chemistry Materials Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-338372OAI: oai:DiVA.org:uu-338372DiVA: diva2:1171959
Conference
12th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12), including Glass & Optical Materials Division Meeting (GOMD 2017), 21-16 May, 2017
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08

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