Pushing-induced Selectivity in Solid Catalysts

Mechanical Pushing Induced Selective Cyclopropanation Reaction in Ag(111) Surface

This work employs DFT (Density Functional Theory) calculation to determine the mechanical effect in a selective cyclopropanation reaction. In this study, a metal sandwich model was devised to mimic the reaction environment. Also, the mechanical pushing effect was taken into account with a decrease in the slab distances. This offers a unique constraining environment for the reaction center. Preliminary results show that a single slab (corresponding to a relaxed system) shows a different selectivity observed experimentally, revealing that mechanical constraint is needed. It also attests that there is a distance-dependent pathway preference for the reaction. This work emphasizes the capability of mechanical forces to change the reaction mechanism as well as to dictate selectivity.