Fig. 3: Study of the CO oxidation mechanism over the Cu8/CeO2 cluster catalyst.
From: Collectivity effect in cluster catalysis under operational conditions
a Pathways illustrating the interface reaction mechanism and cluster surface reaction mechanism in cluster catalysts during CO oxidation. The solid and dotted lines represent the dissociation and nondissociation pathways, respectively. The dark blue point, red point, and gray spheres indicate the Cu atom, O atom, and C atom, respectively. The white spheres are oxygen vacancies. We used the oxygen atoms in the CuOx(CO)y/CeO2 clusters to initiate CO oxidation. b The most favorable pathway among the interface reactions. The purple spheres are O atoms involved in CO oxidation. c The most favorable pathway among cluster surface reactions. d CO2 formation rates (rsite) at different temperatures for each site in the Cu8(CO)xOy/CeO2 cluster catalyst, as determined via microkinetic modeling. The apparent activation barriers are indicated in eV. e Distribution of the probability of sites and corresponding CO2 formation rates.
