New crystalline NaAsF6–PEO8 complex: A Density Functional Theory study

Autor:	Anti Liivat
Rok vydání:	2011
Předmět:	chemistry.chemical_classification General Chemical Engineering Relaxation (NMR) Ionic bonding Salt (chemistry) Polymer Ion chemistry Chemical physics Computational chemistry Phase (matter) Electrochemistry Ionic conductivity Density functional theory
Zdroj:	Electrochimica Acta. 57:244-249
ISSN:	0013-4686
DOI:	10.1016/j.electacta.2011.06.097
Popis:	DFT calculations of new polymer salt complex NaAsF6·PEO8 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 0 K 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. AsF6− anion exhibits rotational disorder about the three crystallographic directions of which the y-direction is least hindered.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5d8d1ffe724fa089c749718c9179dddf https://doi.org/10.1016/j.electacta.2011.06.097 Zobrazit plný text záznamu Full Text from ScienceDirect