****Technical Abstract*** This project seeks to exploit recent advances in synthesizing nanoporous materials via a 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 will be 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 will guide the selection and synthesis of appropriate metal surfaces and MOF channels for an important class of reactions. The objectives of this project are 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. Through this combination of modeling and experiment, the project aims to develop a fundamental understanding of the role that the MOF layer plays in defining and modulating the catalytic behavior of nanoparticles. The result should be a class of catalysts that are both highly active and selective. The proposed research will serve as an excellent training platform for undergraduates, graduate students and a postdoctoral fellow in the critical frontier of structure-based catalyst design. Web-based education and outreach activities will reach a wider audience.
Catalysis is the science and engineering of making chemical reactions go faster and more selectively toward the desired products. Catalysis is a fundamental technology for our country's manufacturing base, and recent advances in nanotechnology, computational power, and our theoretical understanding of catalytic reactions create tremendous opportunities to improve catalysis, producing both economic and environmental benefits. This project aims to design new catalysts for an important class of chemical reactions known as selective oxidation. Catalytically active metal nanoparticles will be encapsulated within metal-organic framework (MOF) crystals. Enshrouding metal nanoparticles within MOFs prevents their agglomeration and allows control over reactant access to their surfaces. However, there are an enormous number of metal nanoparticle and MOF types that could be chosen. Molecular-level modeling will, therefore, guide the selection and synthesis of appropriate metal surfaces and MOF channels so that the resulting materials have the desired properties. The objectives of this project are 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.
