Simulation-Driven Design of Highly Efficient MOF/Nanoparticle Hybrid Catalyst Materials
Division of Materials Research (DMR)
This project aimed to exploit recent advances in synthesizing nanoporous materials via a true building-block approach to conceive, synthesize, characterize, and test new heterogeneous catalysts that exhibit enzyme-like control in demanding chemical transformations. Catalytically active metal nanoparticles were encapsulated within metal-organic framework (MOF) crystals. MOFs are nanoporous materials synthesized in a building-block approach from metal nodes and organic linkers. Enshrouding metal nanoparticles within MOFs prevents their agglomeration and allows control over reactant access to their surfaces. Molecular-level modeling was used to guide the selection and synthesis of appropriate metal surfaces and MOF channels for two important classes of reactions. The objectives of this project were 1) to develop new ways of synthesizing heterogeneous catalyst materials with structural control ranging from the atomic level to the particle level and 2) to demonstrate how new levels of synthetic control, combined with predictive molecular-level modeling, can drastically decrease the development time of new catalytic materials.