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 H 2 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 H 2 is highly mobile in the material. At an external pressure of H 2 (g) of 0.09 atm and T = 25 °C, cellulose has a theoretical gravimetric density of hydrogen storage of ≈1%. • Wood cellulose as a hydrogen storage material. • Molecular hydrogen absorption – physisorption. • Room temperature absorption-desorption. [ABSTRACT FROM AUTHOR]