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New crystalline NaAsF(6)-PEO(8) complex: A Density Functional Theory study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2011 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 0019-4686, Vol. 57, 244-249 p.Article in journal (Refereed) Published
Abstract [en]

DFT calculations of new polymer salt complex NaAsF(6)center dot PEO(8) have been carried out in its low-temperature (LT) phase for the purpose of understanding the relationship between the structure and ionic transport in this material. Both relaxation at OK and finite-temperature ab initio molecular dynamics approach up to 273 K reproduced the LT structure very well. Nudged elastic band method has been used for estimating the migration barriers for collective migration of cations or anions in PEO tunnel-direction. The migration barriers were 1.25 eV per anion and 1.6 eV per cation which could explain the lower t(+) value as reported from experiments. AsF(6)(-) anion exhibits rotational disorder about the three crystallographic directions of which the y-direction is least hindered.

Place, publisher, year, edition, pages
2011. Vol. 57, 244-249 p.
Keyword [en]
Polymer electrolytes, Crystalline PEO-salt complexes, Ionic conductivity
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-167198DOI: 10.1016/j.electacta.2011.06.097ISI: 000298463900035OAI: oai:DiVA.org:uu-167198DiVA: diva2:481888
Available from: 2012-01-23 Created: 2012-01-23 Last updated: 2012-01-23Bibliographically approved

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