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Title: Modeling the migration of platinum nanoparticles on surfaces using a kinetic Monte Carlo approach

We propose a kinetic Monte Carlo (kMC) model for simulating the movement of platinum particles on supports, based on atom-by-atom diffusion on the surface of the particle. The proposed model was able to reproduce equilibrium cluster shapes predicted using Wulff-construction. The diffusivity of platinum particles was simulated both purely based on random motion and assisted using an external field that causes a drift velocity. The overall particle diffusivity increases with temperature; however, the extracted activation barrier appears to be temperature independent. Additionally, this barrier was found to increase with particle size, as well as, with the adhesion between the particle and the support.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [3] ;  [3] ;  [3] ; ORCiD logo [4]
  1. Stanford Univ., Stanford, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States); Institute of Catalysis Research and Technology (IKFT), Eggenstein-Leopoldshafen (Germany)
  3. BASF SE, Ludwigshafen (Germany)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 8; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
OSTI Identifier:
1349280