Ostwald ripening microkinetic simulation of Au clusters on MgO(0 0 1)

نویسندگان

چکیده

Sintering is one of the most common processes responsible for loss supported metal nanoparticle catalysts' activity. We have combined ab-initio calculations with microkinetic simulations to investigate digestion and growth mechanism on Au clusters MgO(0 0 1) following a bottom-up approach. The energy barrier diffusing single gold atom clean MgO surface was found be 0.29 eV in full agreement previous reports. Additionally, as an extension entire profile related Ostwald mechanisms, we all activation energies below 1.05 cases investigated. An odd–even cluster trend observed during ripening, attributed stability pairing unpaired electrons associated atoms. Microkinetic analyses showed that atoms are present magnesia up temperature 160 K. At higher temperatures, system has enough diffuse across attach other or clusters. temperatures akin room temperature, undergoes ripening form larger particles order achieve more stable equilibrium.

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ژورنال

عنوان ژورنال: Applied Surface Science

سال: 2022

ISSN: ['1873-5584', '0169-4332']

DOI: https://doi.org/10.1016/j.apsusc.2021.151317