Hydrogen Storage in Novel Organometallic Buckyballs

TLDR

Transition metal atoms bound to fullerenes are proposed as adsorbents for high‑density, room‑temperature, ambient‑pressure hydrogen storage. C60 or C48B12 disperses transition metals via charge‑transfer interactions, forming stable organometallic buckyballs. A scandium‑based organometallic buckyball can reversibly bind up to 11 H₂ molecules per metal atom, with a binding energy of ~0.3 eV/H₂ and a theoretical maximum storage density of ~9 wt %.

Abstract

Transition metal (TM) atoms bound to fullerenes are proposed as adsorbents for high density, room temperature, ambient pressure storage of hydrogen. C60 or C48B12 disperses TMs by charge transfer interactions to produce stable organometallic buckyballs (OBBs). A particular scandium OBB can bind as many as 11 hydrogen atoms per TM, ten of which are in the form of dihydrogen that can be adsorbed and desorbed reversibly. In this case, the calculated binding energy is about 0.3 eV/H(2), which is ideal for use on board vehicles. The theoretical maximum retrievable H2 storage density is approximately 9 wt %.