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Reactive dynamical simulations elucidate the catalytic oxidation of CO to CO2 on graphene‐supported Pt and Pt–Al alloy clusters. The general mechanism evidenced is a Langmuir–Hinshelwood pathway. The graphene support transfers electrons to the clusters, which, in turn, promotes a subsequent charge transfer from the clusters to the adsorbed O2 molecule. This O2 molecule dissociates on the cluster surface...
The oxidation mechanisms of CO to CO2 on graphene‐supported Pt and Pt‐Al alloy clusters are elucidated by reactive dynamical simulations. The general mechanism evidenced is a Langmuir–Hinshelwood (LH) pathway in which O2 is adsorbed on the cluster prior to the CO oxidation. The adsorbed O2 dissociates into two atomic oxygen atoms thus promoting the CO oxidation. Auxiliary simulations on alloy clusters...
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