DFT study on ammonium perchlorate bond activation by Pt clusters supported by carbon nanotubes and graphene

hosseini, Seyed ghorban

Abstract

Activation of the N–H bond of ammonium perchlorate is a vital channel for thermal decomposition mechanism. The N–H bond breaking on Pt4 clusters supported by carbon nanotubes and graphene has been investigated by the 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 is presented. The results show that opportune selection of size and chirality of carbon nanotubes supports can provide stable support for Pt clusters and improve their catalytic activity.


Keyword(s)

Theoretical chemistry, Density functional calculations, Ammonium perchlorate, Platinum clusters, Carbon nanotubes, Graphene, Transition metals

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