First-Principles investigation of Epitaxial Pt Layer on Graphene

Platinum is a face centered cubic structured crystal that has been widely known as a superior catalyst for various chemical reactions, while low-dimensional structures, such as mono- or bi-layer platinum, have attracted less attention due to experimental difficulties in synthesizing such 2D structures. In this study, we present a computational research on the unique architecture of epitaxial platinum (mono/multi) layers grown on graphene (Pt_ML/GR), in support of remarkable recent progress in the synthesis of these architectures in simple cubic-like (SC-L) and face-centered cubic-like (FCC-L) phases on the graphene. Recently proposed strongly constrained and appropriately normed (SCAN) density function study (DFT) is employed to investigate the structural and electronic properties of the epitaxial SC-L Pt layered graphene. In these architectures, Pt exhibits registry with the C-C bridge sites along the armchair and zigzag directions. Here, the details of the atomistic/electronic structures and binding energies are discussed. Further, the detailed band structure and the partial/total densities of state (DOS) of the Pt_ML/GR architectures, with Pt in an SC-L registry, are presented.