Fig. 3: In situ ²⁷Al MAS NMR on [C4Py]Cl-2AlCl3 catalyzed LDPE deconstruction.

a Recorded of [C₄Py]Cl-2AlCl₃ reacting with TBC with varying [C₄Py]Cl-2AlCl₃ /TBC ratio from 0 to 1. b The computational simulations of Al₂Cl₇^‒ reacting with TBC to form AlCl₃-TBC adduct. The standard Helmholtz free energies (ΔF°), dependent on the Al‒Cl distance (R_Al‒Cl) between two molecules, are accompanied by atomic configurations that depict the initial, transition, and intermediate states. These data were derived through ab initio molecular dynamics simulations in conjunction with the Blue Moon ensemble method. c Recorded during temperature-programmed reaction of LDPE over [C₄Py]Cl-2AlCl₃ from room temperature (r.t.) to 100 °C; d Recorded by adding TBC to the [C₄Py]Cl-2AlCl₃ catalyzed LDPE reaction at room temperature and 60 °C, respectively.