Graphone (one-side hydrogenated graphene) formation on different substrates

TL;DR

This study uses atomistic molecular dynamics simulations to investigate how different substrates and temperatures influence the formation of graphone, a partially hydrogenated graphene structure, revealing substrate-dependent hydrogenation rates and domain formation.

Contribution

It provides new insights into substrate effects on graphone formation, highlighting the variability in hydrogenation dynamics across different materials.

Findings

Hydrogenation rates vary significantly with substrate and temperature.

Large hydrogenated domains are unlikely to form, similar to graphane.

Hydrogenation occurs through uncorrelated cluster domains.

Abstract

In this work we present a fully atomistic reactive (ReaxFF force field) molecular dynamics study of the structural and dynamical aspects of the one-side hydrogenation of graphene membranes, leading to the formation of the so-called graphone structure. We have considered different substrates: graphene, few-layers graphene, graphite and platinum at different temperatures. Our results showed that the hydrogenation rates are very dependent on the substrate and thermal effects. Our results also showed that, similarly to graphane, large hydrogenated domains are unlikely to be formed. These hydrogenation processes occur through the formation of uncorrelated cluster domains.