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Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala University, Sweden.
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2018 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 444, p. 467-473Article in journal (Refereed) Published
Abstract [en]

In a quest to find optimum materials for efficient storage of clean energy, we have performed first principles calculations to study the structural and energy storage properties of one-dimensional carbon nanotubes (CNTs) functionalized with polylithiated molecules (PLMs). Van der Waals corrected calculations disclosed that various PLMs like CLi, CLi2, CLi3, OLi, OLi2, OLi3, bind strongly to CNTs even at high doping concentrations ensuring a uniform distribution of dopants without forming clusters. Bader charge analysis reveals that each Li in all the PLMs attains a partial positive charge and transform into Li+ cations. This situation allows multiple H2 molecules adsorbed with each Li+ through the polarization of incident H2 molecules via electrostatic and van der Waals type of interaction. With a maximum doping concentration, that is 3CLi2/3CLi3 and 3OLi2/3OLi3 a maximum of 36 H2 molecules could be adsorbed that corresponds to a reasonably high H2 storage capacity with the adsorption energies in the range of −0.33 to −0.15 eV/H2. This suits the ambient condition applications.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 444, p. 467-473
Keywords [en]
Adsorption energies, Carbon nanotubes, Charge transfer, Energetics analysis, Hydrogen storage, Polylithiated molecules
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Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-224809DOI: 10.1016/j.apsusc.2018.02.040ISI: 000429343200056Scopus ID: 2-s2.0-85044002003OAI: oai:DiVA.org:kth-224809DiVA, id: diva2:1193226
Funder
Swedish Research CouncilCarl Tryggers foundation
Note

QC 20180326

Available from: 2018-03-26 Created: 2018-03-26 Last updated: 2018-05-03Bibliographically approved

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CiteExportLink to record
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  • apa
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