Computational Design of Highly Selective Transition Metal Catalysts Encapsulated By Metal-Organic Frameworks for Butane Oxidation to 1-Butanol

Butane oxidation to 1-butanol is important in pharmaceuticals. Selectivity is challenging, since 1-butanol is less stable than 2-butanol. We are designing a metal nanoparticle catalyst encapsulated within a metal-organic framework that exclusively targets butane’s terminal carbon. Our DFT calculations suggest that the C₄H₉ and O intermediates are descriptors of activity.