(346d) Mechanistic Study of Reaction and Transport Behaviors in Hybrid CO2 Capture Materials By Multi-Scale Modeling

The rational discovery of novel dual-functional materials with desired properties is essential to the advancements of the combination of CO₂ capture and conversion. Recent innovations in computational chemistry, data informatics, and machine learning can rationally guide the material design and will lead to faster kinetics in the development of energy-related industries. In this study, we discovered the underlying mechanism of dual-functional materials, such as nanoparticle organic hybrid materials (NOHMs) of MOFs, during CO₂ capture with or without the existence of water molecules. We studied molecule transport and diffusion behaviors in dual-functional materials. Due to the probable existence of nonselective voids or other defects, it has been hypothesized that the gas diffusion behavior at the interface between the polymer matrix and functional particles would have a significant impact on the global performance of composites. We also employed Molecular Dynamics to provide an unprecedented microscopic image of the transport of CO₂, H₂O, and O₂ as a mixture in all regions of dual-functional materials.