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

Journal Article · Thu Nov 08 00:00:00 EST 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b09303· OSTI ID:1490973

Dietze, Elisabeth M. ^[1]; Abild-Pedersen, Frank ^[2]; Plessow, Philipp N. ^[1]

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1. Institute of Catalysis Research and Technology (IKFT), Eggenstein-Leopoldshafen (Germany)
2. SLAC National Accelerator Lab., Menlo Park, CA (United States)

Here, 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.

• Research Organization: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-76SF00515
• OSTI ID: 1490973
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 46 Vol. 122; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY