Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60

TL;DR

This study demonstrates that light transition metals on C60 can reversibly absorb significant hydrogen quantities, achieving high storage capacities comparable to previous nanotube-based systems, with potential implications for hydrogen storage technologies.

Contribution

It reveals that transition metals on C60 can bind multiple hydrogen molecules with high capacity, expanding understanding of molecular hydrogen storage on carbon nanostructures.

Findings

V and Cr prefer double-bond sites on C60 with specific binding energies.

Each metal atom can bind up to four H2 molecules with stable energies.

C60 with metal coverage can store up to 7.5 wt% hydrogen reversibly.

Abstract

Recently we have predicted [Phys. Rev. Lett. May 2005(cond-mat/0504694)] that Ti-decorated carbon nanotubes can absorb up to 8-wt% hydrogen at ambient conditions. Here we show that similar phenomena occurs in light transition-metal decorated C60. While Sc and Ti prefers the hexagon (H) sites with a binding energy of 2.1 eV, V and Cr prefers double-bond (D) sites with binding energies of 1.3 and 0.8 eV, respectively. Heavier metals such as Mn, Fe, and Co do not bond on C60. Once the metals are absorbed on C60, each can bind up to four hydrogen molecules with an average binding energy of 0.3-0.5 eV/H2. At high metal-coverage, we show that a C$_{60}$ can accommodate six D-site and eight H-site metals, which can reversible absorb up to 56 H2 molecules, corresponding to 7.5 wt%.