Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations

Authors
Elisabeth M. Dietze,
Frank Abild-Pedersen,
Philipp N. Plessow
Year of publication
2018
Journal
The Journal of Physical Chemistry C
Issue
46
Volume
122
Starting page
26563
Ending page
26569
We introduce a kinetic Monte Carlo (kMC) based model that can simulate migration of different size Pt nanoparticles on supports with point defects. Diffusion constants are obtained from 3D-lattice kMC simulations based on activation energies calculated from DFT. We study the effects of temperature, particle size, and particle concentration as well as defect concentration and defect binding on sintering. Additionally, we perform simulations that combine particle migration with ripening, where the latter is simulated through a mean-field model. This allows us to assess the relative importance of particle migration and ripening as well as their interaction.
Funding sources
SUNCAT People