Stability of Non-Concentric, Multilayer, and Fully Aligned Porous MoS2 Nanotubes

Abstract

Nanotubes made of non-concentric and multiple small layers of porous MoS2 contain inner pores suitable for membrane applications. In this study, molecular dynamics simulations using reactive potentials were employed to estimate the stability of the nanotubes and how their stability compares to macroscopic single- (1L) and double-layer MoS2 flakes. The observed stability was explained in terms of several analyses that focused on the size of the area of full-covered layers, number of layers, polytype, and size of the holes in the 1L flakes. The reactive potential used in this work reproduced experimental results that have been previously reported, including the small dependency of the stability on the polytype, the formation of S–S bonds between inter- and intra-planes, and the limit of stability for two concentric rings forming a single ring-like flake.