@article{ref1,
title="Multiscale Modeling Reveals Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation",
journal="Nano letters",
year="2012",
author="Stamatakis, Michail and Christiansen, Matthew and Vlachos, Dionisios G. and Mpourmpakis, Giannis",
volume="12",
number="7",
pages="3621-3626",
abstract="Catalyst deactivation mechanisms on MgO-supported Au(6) clusters are studied for the CO oxidation reaction via first-principle kinetic Monte Carlo simulations and shown to depend on support vacancies. In defect poor MgO or in the presence of a Mg-vacancy, O(2) does not bind to the clusters and the catalyst is poisoned by CO. On Au clusters interacting with O vacancies of the support, O(2) can be chemisorbed and transient activity is observed. In this case, an unexpected catalyst &quot;breathing&quot; mechanism (restructuring) leads to carbonate formation and catalyst deactivation, rationalizing several experimental observations. Our study underscores the importance of the cluster's charge state and dynamics on catalytic activity.<p /> <p>Language: en</p>",
language="en",
issn="1530-6984",
doi="10.1021/nl301318b",
url="http://dx.doi.org/10.1021/nl301318b"
}