Effect of hydrogen adsorption on the atomic-scale wear of few-layer graphene.

Molecular dynamics simulation method was used to study the influence of hydrogen adsorption on the wear process of few-layer graphene. We observed that hydrogen atoms are prone to adsorb on three distinct regions around the wear cavity of graphene, and they have different influence mechanisms on the wear process of graphene. The absorbed hydrogen can promote the breaking of stretched carbon chains, or change the propagation direction of wear cavity and lead to the early failure of the graphene layer. Meanwhile, we also found that the interfacial C C bonds tend to form at the high-stress position in the contact area. The combination of these mechanisms results in a different wear behavior of graphene in hydrogen than in vacuum. [Display omitted] • Effect of hydrogen adsorption on wear of graphene was studied by MD simulation. • Hydrogen atoms are mainly adsorbed on three distinct regions around the wear cavity of graphene. • Hydrogen atoms adsorbed at different positions have different mechanisms of influence on the wear process of graphene. • The adsorbed hydrogen could change the propagation direction of the wear cavity or promote the breaking of the C C bond. • The interfacial C C bonds tend to form at the high-stress position in the contact area. [ABSTRACT FROM AUTHOR]