Can hydrogen be stored inside carbon nanotubes under pressure in gigapascal range?

TL;DR

This study investigates the potential of carbon nanotubes to store hydrogen under gigapascal pressures, revealing a unique storage mechanism influenced by nanotube curvature that could enable their use as nanocontainers.

Contribution

It introduces a new multi-parameter potential model to analyze hydrogen storage in CNTs under high pressure, highlighting the role of shape change in storage capacity.

Findings

Hydrogen storage inside CNTs is feasible under gigapascal pressures.

Curvature effects alter the storage mechanism compared to graphite.

Negative free energy change indicates thermodynamic favorability.

Abstract

By using a newly fitted multi-parameter potential to describe the van der Waals interaction between carbon and molecular hydrogen, we study the hydrogen storage inside carbon nanotubes (CNT's) under pressure in gigapascal range. Comparing with the results of graphite, we find that the shape change of the nanotubes (the curvature effect) provides a different storage mechanism for hydrogen. The negative free energy change for hydrogen storage inside CNT's makes it possible to use CNT's as the nanocontainer [Carbon 45, 315 (2007)].