Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion

Zeolite-supported single-atom catalysts (SACs) have emerged as a novel class of cheap and tuneable that can exhibit high activity, selectivity stability. In this work, we conduct an extensive screening by means density functional theory calculations to determine the usefulness 3d, 4d 5d transition metal (TM) SACs-supported in MFI-type Silicalite-1 zeolite for CO2 conversion. Two reaction mechanisms are considered, namely redox - direct dissociation associative hydrogen-assisted mechanisms. Early TM SACs lowest energy barriers, which follow mechanism. These barriers raise when going right periodic table up group 10, where they become prohibitive mechanism should dominate. By also considering their resistance aggregation, support use Sc, Y, La, Ru, Rh, Ni, Pd Pt potentially active stable conversion, given low strong interaction with framework.