Mechanical properties of hydrogen functionalized graphene under shear deformation: A molecular dynamics study

• Mechanical properties of graphene under shear loading are computed which are in good agreements with experimental data.
• Hydrogen functionalization can significantly reduce the shear modulus, shear strength and fracture strain of graphene.
• The hydrogen functionalization distribution can also influence the mechanical properties of graphene.

Molecular dynamics simulations have been performed to study the mechanical properties of hydrogen functionalized graphene under shear deformation. It is found that the mechanical properties of graphene greatly depend on the coverage percent of hydrogen atoms. It is shown that the shear modulus, shear strength and fracture strain of graphene can be reduced as much as 50% with increasing hydrogen coverage percent up to 30%. It is also revealed that the distribution of hydrogen atoms would significantly influence on the strength and fracture strain of hydrogen functionalized graphene under shear deformation.