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Exploring Hydrogen Storage in PEDOT: A Computational Study
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5154-0291
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 4, p. 2066-2074Article in journal (Refereed) Published
Abstract [en]

A reliable hydrogen-based energy technology requires promising materials for safe storage and transport of hydrogen. Here, the storage of hydrogen in the organic polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is explored using density functional theory calculations. It is demonstrated that hydrogen chemisorption on PEDOT is feasible with the maximum gravimetric uptake of similar to 2.8 wt % in ambient condition, whereas physisorption is possible only at very low temperatures or at high pressure. The Gibbs absorption energies, electronic structure, and absorption spectra are calculated for the cases of chemisorption of a single hydrogen atom, a hydrogen pair, and hydrogen saturated chain for both neutral and oxidized PEDOT. Various experimental routes for PEDOT hydrogenations are discussed.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 4, p. 2066-2074
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-154684DOI: 10.1021/acs.jpcc.8b10812ISI: 000457816600007OAI: oai:DiVA.org:liu-154684DiVA, id: diva2:1292652
Note

Funding Agencies|Swedish Research Council [2017-04474, 2016-05990]; Peter Wallenberg foundation [PWS-2016-0010]; Advanced Functional Material Center at Linkoping University

Available from: 2019-02-28 Created: 2019-02-28 Last updated: 2019-02-28

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Wadnerkar, Nitin ShriramBerggren, MagnusZozoulenko, Igor
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