Fig. 6: Computed reaction coordinates for AlS/ZrH2-catalyzed n-dodecane hydrogenolysis via plausible turnover-limiting pathways. | Nature Communications

Fig. 6: Computed reaction coordinates for AlS/ZrH2-catalyzed n-dodecane hydrogenolysis via plausible turnover-limiting pathways.

From: Rapid atom-efficient polyolefin plastics hydrogenolysis mediated by a well-defined single-site electrophilic/cationic organo-zirconium catalyst

Fig. 6: Computed reaction coordinates for AlS/ZrH2-catalyzed n-dodecane hydrogenolysis via plausible turnover-limiting pathways.The alternative text for this image may have been generated using AI.

a C–C scission via four-center σ-bond metathesis. b C–C scission via intramolecular ß-alkyl transfer. c Representative computed energetics for Zr alkyl/hydride ligand interchange.

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