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Density functional theory calculations were performed to study the mechanism and reactivity of methanol oxidation mediated by PtnRum (n+m=3, n not equal 0) clusters. The potential energy surfaces and pathways of the initial O-H and C-H bond activations were predicted. The results show that the activation of methanol proceeds preferentially along the C-H bond activation pathway. The calculated reactivity order was Pt2Ru>Pt-3>PtRu2. Frontier molecular orbital analysis showed that the initial C/O-H bond activation is a proton transfer process. The solvent effect was also investigated. This study will enable a deeper understanding of C/O-H bond activation and provide new ideas for catalyst selection and optimizing conditions for methanol activation.

Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters