The dehydrogenation of propane, catalyzed by the platinum nanoclusters (Ptn), has been studied using the B3LYP density functional theory. The rate-limiting step of this catalytic dehydrogenation is the insertion of a Ptn cluster into one of the central C-H bonds in propane. The energy barrier of the insertion of a neutral Pt2 cluster is found to be 33 kJ/mol; larger clusters consisting of 3 to 6 Pt atoms lower the barrier even further to merely ~10 kJ/mol. The positively charged Ptn clusters are found to be significantly more active than their neutral counterparts. The formation of the complex between propane and a positively charged Ptn cluster releases enough energy to overcome the barrier of the insertion reaction making this step virtually barrierless. Our findings provide new insights into the size and charge effects in the Pt cluster catalyzed dehydrogenation  of propane.

B3LYP study of the dehydrogenation of propane catalyzed by platinum nanoclusters: Size and charge effects

244th National Meeting (2012)

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