Effects of hydrogen adsorption on the fracture properties of graphene

Adsorption of environment molecules to graphene alters the atomic structure of graphene and impacts fracture properties of graphene. In this paper, we use molecular dynamics (MD) modeling to study the effects of hydrogen adsorption on the fracture mechanics of graphene. Both armchair and zigzag cracks under mode I and II fracture loadings are considered. Our molecular dynamics simulations predict that adsorption of hydrogen atoms to the crack tip or surface leads to a reduction in graphene toughness and can alter the crack propagation paths. Based on our MD simulations, the location of carbon atoms at which hydrogen atoms are attached is a main factor in the level of impact that hydrogen atoms have on the fracture properties of graphene. (C) 2016 Elsevier B.V. All rights reserved.