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

摘要

Ammonium perchlorate (AP: NH4CIO4) is an oxidizer largely used in formulation of solid propellants because it is cheap and contains oxygen that generate stable reaction products in combustion reactions. Activation of the N-H bond of ammonium perchlorate is a vital channel for thermal decomposition mechanism. We investigated N-H bond breaking on Pt_4 clusters supported by carbon nanotubes and graphene by using density functional theory method. In this study, comparison of (10-10), (8-8), (10-0) and (5-5) carbon nanotube models in zigzag and armchair forms was presented. As a result, opportune selection of size and chirality of carbon nanotubes supports can provide stable support for Pt clusters and to improve their catalytic activity.