Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries

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Araujo, Rafael Barros Neves deUppsala universitet,Materialteori (author)

Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2 : A High Voltage Organic Cathode for Sodium Rechargeable Batteries

Article/chapterEnglish2017

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2017-06-23
American Chemical Society (ACS),2017
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LIBRIS-ID:oai:DiVA.org:uu-329995
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-329995URI
https://doi.org/10.1021/acs.jpcc.7b03621DOI
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-211341URI

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Language:English
Summary in:English

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Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries
QC 20170801
In the current emerging sustainable organic battery field, quinones are seen as one of the prime candidates for application in rechargeable battery electrodes. Recently, C6Cl4O2, a modified quinone, has been proposed as a high voltage organic cathode. However, the sodium insertion mechanism behind the cell reaction remained unclear due to the nescience of the right crystal structure. Here, the framework of the density functional theory (DFT) together with an evolutionary algorithm was employed to elucidate the crystal structures of the compounds NaxC6Cl4O2 (x = 0.5, 1.0, 1.5 and 2). Along with the usefulness of PBE functional to reflect the experimental potential, also the importance of the hybrid functional to divulge the hidden theoretical capacity is evaluated. We showed that the experimentally observed lower specific capacity is a result of the great stabilization of the intermediate phase Na1.5C6Cl4O2. The calculated activation barriers for the ionic hops are 0.68, 0.40, and 0.31 eV, respectively, for NaC6Cl4O2, Na1.5C6Cl4O2, and Na2C6Cl4O2. These results indicate that the kinetic process must not be a limiting factor upon Na insertion. Finally, the correct prediction of the specific capacity has confirmed that the theoretical strategy used, employing evolutionary simulations together with the hybrid functional framework, can rightly model the thermodynamic process in organic electrode compounds.

Subject headings and genre

TEKNIK OCH TEKNOLOGIER Materialteknik hsv//swe
ENGINEERING AND TECHNOLOGY Materials Engineering hsv//eng
NATURVETENSKAP Fysik hsv//swe
NATURAL SCIENCES Physical Sciences hsv//eng
NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng

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Banerjee, AmitavaUppsala universitet,Materialteori(Swepub:uu)amiba787 (author)
Ahuja, Rajeev,1965-KTH,Uppsala universitet,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.,Tillämpad materialfysik,Uppsala University, Sweden,Enheten egenskaper(Swepub:kth)u1l4ct57 (author)
Uppsala universitetMaterialteori (creator_code:org_t)

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In:The Journal of Physical Chemistry C: American Chemical Society (ACS)121:26, s. 14027-140361932-74471932-7455

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