TY  - JOUR
PY  - 2012//
TI  - Multiscale Modeling Reveals Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation
JO  - Nano letters
A1  - Stamatakis, Michail
A1  - Christiansen, Matthew
A1  - Vlachos, Dionisios G.
A1  - Mpourmpakis, Giannis
SP  - 3621
EP  - 3626
VL  - 12
IS  - 7
N2  - 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 "breathing" 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>
LA  - en
SN  - 1530-6984
UR  - http://dx.doi.org/10.1021/nl301318b
ID  - ref1
ER  -