Wood Cellulose as a Hydrogen Storage Material

Hydrogen has become a strong candidate to be a future energy storage medium but there are technological challenges both in its production and storage. For storage, a search for lightweight, abundant and non-toxic materials is on the way. An abundant natural material such as wood cellulose would make an ideal storage medium from a sustainability perspective. Here, using a combination of static DFT calculations and ab initio molecular dynamics simulations at different temperatures, it is shown that wood cellulose has the ability to uptake H2 via a physisorption mechanism based on dispersion interactions of the van der Waals type involving the O-atoms of the d-glucose rings. The absorption causes little to no disturbances on the cellulose structure and H2 is highly mobile in the material. At an external pressure of H2(g) of 0.09 atm and T = 25 °C, cellulose has a theoretical gravimetric density of hydrogen storage of ≈1%.