Decomposition Mechanism of Isoprenoid Hydrocarbon p-Menthane in the Presence of Pt@FGS Nanoparticles: A ReaxFF-MD Study

Pt@FGS nanoparticles have shown effective enhancement in the decomposition of hydrocarbon fuels. To further explore the potential enhancing mechanisms of Pt@FGS nanoparticles, the catalytic decomposition of p-menthane, a bioderived isoprenoid "drop-in" fuel with great promise, is investigated here using the reactive force-field molecular dynamics (ReaxFF-MD) simulations. The results show that the Pt@FGS nanoparticles exhibit good catalytic reactivity with a reduction of the activation energy by nearly 62%. Possible initial reactions of enhanced p-menthane (PMT) decomposition are discussed, which suggests that the supported Pt-cluster plays a key role in the dehydrogenation of PMT, as does the oxygen-containing functional group of the functionalized graphene sheets (FGS). It is also interesting to note that the presence of Pt@ FGS causes the initial reactions, which are dominated by H-abstraction, favorable in both kinetics and thermodynamics.