Platinum-decorated functionalized graphene sheet (Pt@FGS) is a promising nanoparticle additive for catalytic fuel combustion. In this study, four cases involving pure methane oxidation and methane oxidation in the presence of various Pt/graphene-based nanoparticle catalysts are investigated using the reactive force field molecular dynamics (ReaxFF MD) simulations to reveal catalytic mechanisms and kinetics of methane oxidation. The results demonstrate that Pt@FGS is the most effective catalyst among all the nanoparticle candidates involved in this research. Compared with pure methane oxidation, the combination of Pt and FGS in the Pt@FGS reaction improves the catalytic activity by dramatically lowering the activation energy by approximately 73%. Additionally, the catalytic methane oxidation is initiated by the cleavage of CH bond and the production of hydroxyl. The observed H transfer process suggests that enhanced dehydrogenation of Pt@FGS and interatomic exchanges activate the catalytic cycle and dominate the catalytic process. Moreover, FGS can be further oxidized mostly at the edge of the sheet to increase the functionality. In summary, this research sheds light on the catalytic mechanisms for enhanced fuel combustion in the presence of Pt@FGS.

铂装饰功能化石墨烯片（Pt @ FGS）是用于催化燃料燃烧的有前途的纳米粒子添加剂。在这项研究中，使用反应力场分子动力学（ReaxFF MD）模拟研究了涉及各种基于Pt /石墨烯的纳米粒子催化剂存在下的纯甲烷氧化和甲烷氧化的四种情况，以揭示甲烷氧化的催化机理和动力学。结果表明，Pt @ FGS是参与本研究的所有纳米颗粒候选物中最有效的催化剂。与纯甲烷氧化相比，Pt @ FGS反应中Pt和FGS的结合通过显着降低活化能约73％，提高了催化活性。另外，甲烷的催化氧化是由C的裂解引发的H键与羟基的产生。观察到的H转移过程表明，Pt @ FGS的增强脱氢作用和原子间交换激活了催化循环并主导了催化过程。而且，FGS可以主要在片材的边缘进一步被氧化，以提高功能性。总而言之，这项研究揭示了在Pt @ FGS存在下增强燃料燃烧的催化机理。