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Wood cellulose as a hydrogen storage material
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-0086-5536
2020 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 45, no 29, p. 14907-14914Article in journal (Refereed) Published
Abstract [en]

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 degrees C, cellulose has a theoretical gravimetric density of hydrogen storage of approximate to 1%.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 45, no 29, p. 14907-14914
Keywords [en]
Hydrogen storage, Wood cellulose, Ab initio MD simulations, Molecular absorption, Sustainable materials for hydrogen storage
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-275610DOI: 10.1016/j.ijhydene.2020.03.229ISI: 000534378600024Scopus ID: 2-s2.0-85083527969OAI: oai:DiVA.org:kth-275610DiVA, id: diva2:1435858
Note

QC 20200605

Available from: 2020-06-05 Created: 2020-06-05 Last updated: 2022-06-26Bibliographically approved

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Lousada, Claudio M.

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