Abstract

In this paper, we have analyzed the intermolecular interactions between H2 and single walled carbon nanotube (SWCNT)–hydride complexes and project their capability as a practicable hydrogen storage medium (HSM). In this respect, we have investigated the type of interactions namely van der Waals, electrostatic, and orbital interactions to understand the molecular hydrogen binding affinity of various systems. We found that the charge transfer effects coupled with induced electrostatic interactions are responsible for synergetic action of SWCNT and hydrides on adsorption of H2 molecules at ambient conditions. Also we have calculated the thermodynamically usable capacity of hydrogen in all the systems. This study enables one to identify and design potential hydrogen storage materials.