Reaction path search for propane dehydrogenation and metathesis on titanium hydride

Abstract

The reaction mechanisms of C3H8 dehydrogenation and subsequent metathesis on a TiH2 surface were investigated using an automated reaction path search method. The predicted pathway suggests that dehydrogenation could occur at the H vacancies present on the TiH2 surface. The propylidene species formed by the initial dehydrogenation reaction are crucial intermediates in butane formation; this compound is in turn required by the subsequent metathesis reaction on the surface of the metal hydrides.