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Reaction energy diagram of homolytic C–H bond cleavage of methane. The reference point is the active site and gas-phase methane. The first step is methane adsorption in the zeolite pore, followed by homolytic dissociation of the first C–H bond of methane and formation of a methyl radical and an OH ligand or water. The same-colored lines represent reaction pathways where the cluster and the H-accepting oxygen are the same but the position of adsorbed methane is different.
