Reactivity of a Silica-Supported Mo Alkylidene Catalyst toward Alkanes: A DFT Study on the Metathesis of Propane

The metathesis of alkanes is a process in which a given alkane is transformed into higher and lower homologues. Here, we carried out DFT calculations in order to get insights into the most favorable reaction pathway for the metathesis of propane into mainly ethane and butane catalyzed by a silica-su...