Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media

TL;DR

This paper predicts that transition metal-ethylene complexes can stably store up to ten hydrogen molecules with a high gravimetric capacity, offering a promising new approach for hydrogen storage materials.

Contribution

It introduces a novel concept of using TM-ethylene complexes for high-capacity hydrogen storage based on first-principles calculations.

Findings

Stable TM-ethylene complexes can absorb up to 10 H2 molecules.

Achieves a gravimetric storage capacity of 14 wt%.

Discusses potential integration into nanoporous carbon materials.

Abstract

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of 14 wt%. Dimerization, polymerizations and incorporation of the TM-ethylene complexes in nanoporous carbon materials have been also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen storage materials discovery.