DMREF: Simulation-Driven Design of Highly Efficient MOF/Nanoparticle Hybrid Catalyst Materials

Enzymes are exquisitely selective catalysts that facilitate a wide range of chemical transformations under mild conditions. One reason for their success is their well-defined and optimized structure. The atoms at the active site are crucial, but the entire tertiary structure of the enzyme can strongly influence reactivity through the location of functional groups at the active site, transport of reactants and products in and out of the active site, and the hydrophobicity or hydrophilicity of the active site and access channels. Achieving this level of structural control over industrial heterogeneous catalysts is a considerable challenge. This project seeks to use recent advances in synthesizing nanoporous materials via a true building-block approach to conceive, synthesize, characterize, and test new heterogeneous catalysts for demanding chemical transformations. New synthetic approaches will enable control over structure over a range of important length scales.