Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by V4O10+

The gas phase reaction of V4O10+ with propane is studied by infrared photodissociation spectroscopy combined with density functional calculations. Mass-selected V4O10+ clusters react with propane under thermalized, multiple collision conditions in a buffer gas filled ion trap at 100 K. Two main reaction paths are identified: (i) oxidative dehydrogenation forming V4O8(OH)2+ + propene and (ii) direct dissociation leading to formation of C3H7+ + V4O9OH. Formation of propene is effectively barrierless in the case that the initial H-atom is abstracted from a secondary C-atom. The present results highlight the additional structural information that can be gained from vibrational spectroscopy in comparison to a purely mass spectrometric characterization.

Graphical abstractThe gas phase reaction of V4O10+ with propane is studied by infrared photodissociation spectroscopy combined with density functional calculations.Figure optionsDownload full-size imageDownload high-quality image (32 K)Download as PowerPoint slide