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

Li, Lin; Plessow, Philipp N.; Rieger, Michael; Sauer, Simeon; Sánchez-Carrera, Roel S.; Schaefer, Ansgar; Abild-Pedersen, Frank

doi:10.1021/acs.jpcc.6b11549

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

Journal Article · Wed Feb 15 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b11549· OSTI ID:1349280

^[1]; Plessow, Philipp N. ^[2]; Rieger, Michael ^[3]; Sauer, Simeon ^[3]; Sánchez-Carrera, Roel S. ^[3]; Schaefer, Ansgar ^[3];

^[4]

Stanford Univ., Stanford, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Institute of Catalysis Research and Technology (IKFT), Eggenstein-Leopoldshafen (Germany)
BASF SE, Ludwigshafen (Germany)
SLAC National Accelerator Lab., Menlo Park, CA (United States)

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.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1349280

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 8; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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