Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study
Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study
复制标题
DOI：
10.1002/adem.202000207
复制
发表时间：
2020-05-12
影响因子：
3.6
通讯作者：
Zaiser, Michael
中科院分区：
文献类型：
--
作者：
Nasiri, Samaneh;Greff, Christian;Zaiser, Michael
多尺度模拟研究结果的多层结构的石墨烯片嵌入铂纳米粒子的报告。密度泛函理论被用来理解Pt-石墨烯界面的能量学，并为Pt-石墨烯相互作用势的参数化提供参考数据。然后，分子动力学模拟提供了具有不同密度、形式和尺寸的嵌入式Pt纳米颗粒的石墨烯片的构象和能量。这些结果被解释使用连续力学模型的片材变形，并用于介观尺度的Monte Carlo模型的参数化调查的问题，在何种条件下的自由体积周围的Pt纳米粒子形成一个闪烁的集群，这样的结构可以用于催化应用。本文最后讨论了这种多层结构的潜在应用。
Multiscale simulation study results of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles is reported. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide reference data for the parameterization of a Pt-graphene interaction potential. Molecular dynamics simulations then provide the conformation and energetics of graphene sheets with embedded Pt nanoparticles of varying density, form, and size. These results are interpreted using a continuum mechanical model of sheet deformation, and serve to parameterize a meso-scale Monte Carlo model to investigate the question under which conditions the free volume around the Pt nanoparticles forms a percolating cluster, such that the structures can be used in catalytic applications. This article is concluded with a discussion of potential applications of such multilayer structures.