Nanomaterials for catalysis, gas separation and storage: Computational approaches on a mesoscopic scale
DDr. Andreas W. Hauser
17:15 - 18:15 Tuesday 21 November 2017 TUG P2 The buzzword "nanotechnology" is so vague that it is used in a broad context ranging from shoe spray to smartphone electronics, from food production to numerous industrial applications. The term "nanoparticles", if taken literally, is already more concrete. Yet, it turns out that objects at the smaller end of this definition, in a size range from 1 to about 100 nm, are particularly interesting: quantum effects arise at a length scale which is still large in comparison to usual distances in the granular picture of atomic physics.
Theoreticians working in this field face the challenge of a mesoscopic view, which should allow them to handle a given problem or a certain task within the most suitable framework, be it a classic, a quantum or a mixed approach. In this talk, I will try to highlight some of our recent attempts with regards to nanomaterials for catalysis, gas separation and storage. At the same time, I will present the applied methods in more detail which we used for our simulations and for data production.
In terms of research topics, I will be talking about silver wires so fine that they melt at room temperature,[1,2] a nanometer-sized open can which sinks into liquid helium without getting filled,[3] bimetallic core-shell nanoparticles,[4] intelligent two-dimensional membranes for chiral separation,[5] and vibrational spectroscopy of an atomic motion of such large amplitude that it can be explained within a classical picture.[6]
In terms of methods applied, I will be covering our attempts to describe particle diffusion and Rayleigh-breakup in metallic nanoparticles via a cellular automaton approach, the application of standard quantum chemistry approaches to structure studies, alloying and catalysis on metallic nanoparticles, and the treatment of a bosonic quantum fluid within the framework of density functional theory.
[1] A. Volk, D. Knez, P. Thaler, A. W. Hauser, W. Grogger, F. Hofer, and W. E. Ernst, Phys. Chem. Chem. Phys. 17, 24570 (2015)
[2] M. Schnedlitz, M. Lasserus, D. Knez, A. W. Hauser, F. Hofer, and W. E. Ernst, Phys. Chem. Chem. Phys. 19, 9402 (2017).
[3] A. W. Hauser and M. P. de Lara-Castells, J. Phys. Chem. Lett. 4929 (2016).
[4] M. Lasserus, M. Schnedlitz, D. Knez, R. Messner, A. Schiffmann, F. Lackner, A. W. Hauser, F. Hofer, and W. E. Ernst,
RSC Nanoscale, submitted
[5] A. W. Hauser, N. Mardirossian, J. A. Panetier, M. Head-Gordon, A. T. Bell, and P. Schwerdtfeger, Angew. Chem. Int. Ed. 53, 9957 (2014).
[6] R. Meyer, B. Thaler, P. Heim, S. Cesnic, S. Ranftl, J.V. Pototschnig, W.E. Ernst, M. Koch and A.W. Hauser, in preparation.
|
