2016/06/29 by Cristiano F. Woellner, Woellner, Cristiano Francisco, Pedro Alves da Silva Autreto +3
Materials Science · #Carbon Nanotubes in Composites #Chemical and Physical Properties of Materials #FOS: Physical sciences #Graphene research and applications #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · pdf · doi:10.48550/arxiv.1606.09235
openalex publication_date 2016/06/29 · openalex created_date 2016/07/22 · openalex updated_date 2026/07/28
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.