Condensed Matter

Investigator: Stan Zygmunt

My research is in the area of computational catalysis, which involves the calculation of the reaction pathways and energies of molecules interacting with catalytic sites.  I am currently studying the oxidative dehydrogenation (ODH) of the hydrocarbon molecule propane to propene using a vanadium oxide catalyst.  This work shows that the ODH reaction is facilitated by a spin crossing from the singlet to the triplet state, which lowers the energy barrier for the reaction.

Computational Modeling of Electronic States