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

Abstract

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.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Institute of Catalysis Research and Technology (IKFT), Eggenstein-Leopoldshafen (Germany)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1490973
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 46; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Dietze, Elisabeth M., Abild-Pedersen, Frank, and Plessow, Philipp N. Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.8b09303.
Dietze, Elisabeth M., Abild-Pedersen, Frank, & Plessow, Philipp N. Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. United States. doi:10.1021/acs.jpcc.8b09303.
Dietze, Elisabeth M., Abild-Pedersen, Frank, and Plessow, Philipp N. Thu . "Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations". United States. doi:10.1021/acs.jpcc.8b09303.
@article{osti_1490973,
title = {Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations},
author = {Dietze, Elisabeth M. and Abild-Pedersen, Frank and Plessow, Philipp N.},
abstractNote = {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.},
doi = {10.1021/acs.jpcc.8b09303},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 46,
volume = 122,
place = {United States},
year = {2018},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 8, 2019
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