Effects of Defects on Nanoporous Graphene and MoS2

Abstract

Nanoporous 2D materials such as grapheme and MoS2 promises better filtrations in water channels. However certain parameters that affects these materials for effective deployment need to be studied. In this paper, molecular dynamics (MD) simulation was performed to study the effects of defects that could increase the prospect of tuning the efficiency of the materials in the transportation, catalysis and mechanical reaction efficiency. Consideration of the interfaces between them could lead to improved functionalities of the materials. This paper systematically compares MoS2 and graphene membranes to highlight specific features and benefits. the Young’s modulus of the pristine monolayer MoS2 was calculated to be 447GPa while that of the defective MoS2 was found to be in the range of (314–374) GPa. The Young’s Modulus for Graphene was 783.2 GPa. The relative variation of the Young’s modulus on MoS2 is in the range (13–35) % while that of graphene is (13–21) %. From the results obtained, the maximum pressure that the MoS2 can withstand depends not just on the spacing and size of the nanopores, but also on the area of the defects in the membrane. These findings could help build and proliferate tunable filtration nanodevices and other applications.