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Li-decorated carbyne for hydrogen storage: charge induced polarization and van't Hoff hydrogen desorption temperature
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden.;South Ural State Univ, Inst Nat Sci & Math, 76 Lenin Prospekt, Chelyabinsk 454080, Russia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-3548-133X
South Ural State Univ, Inst Nat Sci & Math, 76 Lenin Prospekt, Chelyabinsk 454080, Russia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..ORCID iD: 0000-0003-1231-9994
2020 (English)In: SUSTAINABLE ENERGY & FUELS, ISSN 2398-4902, Vol. 4, no 2, p. 691-699Article in journal (Refereed) Published
Abstract [en]

We have studied carbyne as a promising hydrogen storage material. Density functional theory simulations with vdW corrections have been used to investigate lithium sorption on carbyne and the interaction of pristine and Li-functionalized carbon chains with molecular hydrogen. We showed that Li adatoms at small concentrations stay atomically dispersed on carbyne, donating 0.9e to the chain. Moreover, in the presence of Li, hydrogen adsorption energy increases by more than 5 times in comparison with pristine carbyne. Overall, up to three hydrogen molecules per Li adatom have an adsorption energy close to the range of 200-600 meV per H-2, which is necessary for effective sorption/desorption cycles. The resulting theoretical uptake (7.1 wt%) is higher than the U.S. Department of Energy's ultimate goal (6.5 wt%). The calculated van't Hoff desorption temperatures exceed considerably the boiling point of liquid nitrogen. Our results confirm the potential of Li-decorated carbyne for hydrogen storage.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2020. Vol. 4, no 2, p. 691-699
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Physical Sciences
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URN: urn:nbn:se:kth:diva-273525DOI: 10.1039/c9se00706gISI: 000528920000018Scopus ID: 2-s2.0-85079096264OAI: oai:DiVA.org:kth-273525DiVA, id: diva2:1431057
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QC 20200519

Available from: 2020-05-19 Created: 2020-05-19 Last updated: 2020-05-19Bibliographically approved

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Banerjee, AmitavaAhuja, Rajeev

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