Catalytic Dehydrogenation of Liquid Organic Hydrogen Carrier Model Compounds by CpM (M = Fe, Co, Ni) in the Gas Phase

Abstract

Although there is much interest in developing liquid organic hydrogen carriers (LOHCs) and new metal catalysts to release hydrogen on demand for application in energy generation, few studies have provided mechanistic insights into the crucial metal-catalyzed dehydrogenation reactions. Here we use multistage mass spectrometry experiments and DFT calculations to examine the dehydrogenation of the LOHC model compounds cyclohexane, pyrrolidine, N-methylpyrrolidine, and piperidine by the half-sandwich cyclopentadienyl cations, [CpM]+(M = Fe, Co, and Ni). The [CpM]+ions were generated via collision-induced dissociation (CID) of precursor ions generated via electrospray ionization (ESI) of solution..