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Monte Carlo simulation of supported metal catalyst sintering and redispersion
Author(s) -
Glen Campbell W.,
Lynch David T.,
Wanke Sieghard E.
Publication year - 1988
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690340915
Subject(s) - sintering , coalescence (physics) , monte carlo method , metal , metal particle , materials science , catalysis , atom (system on chip) , particle (ecology) , chemistry , chemical physics , metallurgy , physics , biochemistry , statistics , mathematics , oceanography , astrobiology , computer science , embedded system , geology
Monte Carlo simulations of sintering and redispersion of supported metal catalysts, based on an atomic migration mechanism, are presented. The support surface was modeled as a square grid with metal atoms located at various grid points. Interaction energies between metal atoms, and between metal atoms and support sites were specified. The probability of movement of each metal atom during one time increment (iteration) was calculated from the interaction energies. The effects of interaction energies, metal loading and initial distribution of the metal were examined. The model predictions are in good qualitative agreement with experimental observations. The model predicts “apparent” movement, splitting and coalescence of entire metal particles; these experimentally observed phenomena have usually been cited as evidence that sintering occurs by a particle migration mechanism.