Abstract
We investigated the erosion of graphene due to hydrogen atom adsorption using a molecular dynamics simulation with the modified Brenner's reactive empirical bond order potential. We found that a C–C bond that has adsorbed two hydrogen atoms on the opposite side of the graphene surface (para-overhang C–C bond) is broken first; the para-overhang C–C bond is considered to trigger the erosion. With time, the type of C–C bond that breaks changes from the para-overhang C–C bond to a C–C bond that has adsorbed one hydrogen atom, the mono-overhang C–C bond. In contrast, the C–C bond that has adsorbed two hydrogen atoms on the same side of the graphene surface (ortho-overhang) and the C–C bond without hydrogen atoms (flat C–C bond) are stable during the erosion process.