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Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study
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2013 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 38, no 33, 14276-14280 p.Article in journal (Refereed) Published
Abstract [en]

This work deals with the investigations of hydrogen adsorption energies of the Li functionalized Covalent Organic Framework-366 (COF-366) by using the density functional theory method. Based on total energy calculations, it was found that Li atom is preferentially trapped at the center site of the tetra(p-amino-phenyl) porphyrin and the onN site of a terephthaldehyde chain. Moreover, hydrogen adsorption energies per H-2 for 1-3 H-2 loadings range from 0.03 to 0.22 eV. According to ab initio molecular dynamics simulations, our results found that hydrogen capacities of Li functionalized COF-366 at ambient pressure are 2.06, 1.58, and 1.05 wt% for 77, 150 and 298 K, respectively.

Place, publisher, year, edition, pages
2013. Vol. 38, no 33, 14276-14280 p.
Keyword [en]
Hydrogen storage, Covalent Organic Framework-366, Hydrogen capacity
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-213931DOI: 10.1016/j.ijhydene.2013.08.102ISI: 000327578300016OAI: oai:DiVA.org:uu-213931DiVA: diva2:683632
Available from: 2014-01-05 Created: 2014-01-05 Last updated: 2014-01-05Bibliographically approved

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Ahuja, Rajeev
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Materials Theory
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