are the key component of many catalytic systems, including important examples
such as the catalytic converter on cars, which keeps the air in the cities
(moderately) clean; the fuel cells converting hydrogen to electricity; energy
conversion of e.g. electricity and CO2 to fuel, or the industrial production of
nanoparticles are never the only component of the system, the supporting
material, which is often an oxide, are known to play a crucial role as well. In
the figure, we show an artist impression of such a system and how it looks when
imaged under a powerful electron microscope.
In this project, you will be
simulating Platinum on Titanium dioxide. The aim is to determine how the support
influences the structure of the nanoparticles. While smaller particles are
expected to adapt to the support, larger particles are expected to form misfit
dislocations in the interface.
Such an effect is illustrated in the
figure. Where we show the bottom the layer of differently sized supported
nanoparticles with a color-coding according to strain, revealing a pattern of
misfit dislocations. This strain can impact
both catalytic properties and long-term stability of the system.
The project will be part of a research collaboration between the section
for Computational Atomic-scale Materials Design (CAMD) at DTU Physics and DTU’s
Center for Electron Nanoscopy (DTU CEN).