Sequential hydrogen storage in phosphorene nanotubes: A molecular dynamics study

Abstract

Hydrogen storage has become one of the key challenges in the advancement of hydrogen utilization technologies during the past decades. Here, we report the excellent capability of single wall phosphorus nanotubes (SW-PNTs) in hydrogen storage by employing classic molecular dynamics simulation. Results demonstrate hydrogen is sequentially stored on both sides of the nanotube framework layer by layer, forming a wreath-like gathering area. The decomposition of free adsorption energy has revealed the wreath-like distribution leads to the enhanced binding of hydrogen via a synergetic contribution from both enthalpy and entropy. In phosphorus nanotubes, the storage performance is found to be strongly affected by the operative temperature and pressure, and the gravimetric storage of hydrogen molecules is estimated to be as high as 16.19 wt% at 77 K and 5 MPa. Our work has identified phosphorus as an efficient candidate for hydrogen storage and may provide an important implication in understanding the interaction between hydrogen and phosphorus materials.