Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 126, Issue 3, Pages 424-434Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.1c08934
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Funding
- National Natural Science Foundation of China [22025802]
- Tianjin Natural Science Foundation (Distinguish Young Scientist Program) [18JCJQJC46800]
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In this study, the potential enhancing mechanisms of Pt@FGS nanoparticles in the catalytic decomposition of p-menthane were explored using ReaxFF-MD simulations. The results showed that Pt@FGS nanoparticles exhibited good catalytic reactivity with a reduction of activation energy.
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.
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