Modulation of the kinetics of outer-sphere electron transfer at graphene by a metal substrate

Abstract

Solid-supported graphene is a typical configuration of electrochemical devices based on single-layer graphene. Therefore, it is necessary to understand the electrochemical features of such heterostructures. In this work, we theoretically...

Semianisotropic Interfacial Potential for Interfaces between Metal and 2D Carbon Allotrope

“…In this context, numerical simulations play a crucial role in unraveling the intricate mechanisms underlying the physical properties of the heterointerfaces formed with metal and 2D carbon allotrope (e.g., graphene, benzene, and supercoronene). For instance, a series of first-principles calculations under the framework of DFT have been conducted to explore various aspects of their heterojunctions, including interfacial adhesion energies − out-of-plane corrugation, ,, charge transfer, − ,− friction, ,, and thermal transport properties. ,− These studies collectively illuminate the diverse characteristics of metal/2D carbon allotrope interfaces, shedding light on their properties depending on both covalent and vdW interactions. However, due to inherent computational burden of DFT, these studies are limited to systems with sizes ranging from 10 –1 to 10 1 nm (10 0 –10 2 atoms). − For metal/graphene heterostructures beyond this size range, the use of molecular dynamics (MD) simulations becomes essential.…”