Host structure influences the catalytic performance of porous liquids in CO 2 cycloaddition

Abstract

Abstract Porous liquids (PLs) are a class of novel functional materials with permanent pore structures, showing unique potential for the CO 2 cycloaddition. However, how the host structure influences the catalytic performance of PLs remains unclear, hindering the development of functionalized PLs. In this study, using ZIF‐8 with different particle sizes, X‐ZIF‐67 with different metal dopants, and Zr‐based MOFs with different pore structures as porous hosts, the effects of particle size, metal sites, and pore structure on the catalytic performance of PLs were investigated. Combining comparative experiments, quantitative calculations, and molecular dynamics simulations, the mechanism by which the host structure influences the catalytic performance of PLs was revealed: the permanent pore structure enhances the ability to absorb and transport CO 2 , while the metal sites lower the activation energy, thereby improving catalytic efficiency. This study provides a theoretical basis for developing novel PLs catalytic systems for the efficient conversion of CO 2 .