DFT study on Ammonium perchlorate bond activation by Pt clusters supported in the presence of carbon nanotubes

Activation of the N–H bond is important for hydrocarbon catalysis with applications in energy technology such as production of propellant systems. Clusters such as Pt4 show great promise for catalytic activities potentially much greater than monolith. Using density functional theory, we investigated N–H bond breaking, an important step of the sublimation of AP to gas phase, on Pt subnanometer clusters with carbon nanotubes as supports. Our results show that CNT supports can be selected by size and chirality to provide stable support for subnanometer Pt clusters and tailor their catalytic activity.

کلیدواژه ها:

nanotube ، Ammonium perchlorate ، clusters ، transition metals