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DFT calculations about the ortho-site C–H bond activation process of a single pyridine ring on Cu(111). (a) Top and side view of molecular configuration and adatom position throughout the C–H bond activation process. The pyridine ring keeps coordinating to one Cu adatom, while the other free Cu adatom migrates to remove the ortho-H atom. (b) Calculated reaction barrier between different immediate sates in the dehydrogenation process.
