Development of Regioselective Hybrid Metal-Organic Framework/Metal Nanoparticle Catalysts: Insights from Molecular Simulation

Highly selective catalysts can tremendously impact the development of “green” processes for the production of commodity chemicals.  We use both quantum classical mechanics simulations to investigate the design of “enzyme-inspired” hybrid metal-organic framework/nanoparticle (MOF/NP) catalysts.  Our findings focus on the reaction energetics and reactant diffusion at the MOF/NP interface.