NZP materials as solid-state electrolytes for lithium ion batteries

© Fraunhofer IWM

When used as electrode materials for lithium ion batteries, ion-conducting solid-state bodies can significantly improve operational safety. The three dimensional canal network in the crystal structure of materials derived from NaZr2(PO4)3 (NZP) is a strong conductor of ions. Density functional theory and atomistic simulations are used to investigate Li-ion diffusion in relation to the NZP composition and Li stoichiometry in order to predict new NZP bonds with high Li-ion conductivity.

Publications

 

Mutter, D.; Urban, D.F.; Elsässer C., Computational analysis of compositionstructure-property-relationships in NZP-type materials for Li-ion batteries, Journal of Applied Physics 125/21 (2019) 215115 1-10 Link

Butala, M.M.; Doan-Nguyen, V.V.T.; Lehner, A.J.; Göbel, C.; Lumley, M.A.; Arnon, S.; Wiaderek,K.M.; Borkiewicz, O.J.; Chapman, K.W.; Chupas, P.J.; Balasubramanian, M.; Seshadri, R., Operando studies reveal structural evolution with electrochemical cycling in Li−CoS2, The Journal of Physical Chemistry C 122/43 (2018) 24559-24569 Link

Guillon, O.; Elsässer, C.; Gutfleisch, O.; Janek, J.; Korte-Kerzel, S.; Raabe, D.; Volkert, C.A.; Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials; materialstoday 21/5 (2018) 527-536

Lang, B.; Ziebarth, B.; Elsässer, C.; Lithium Ion Conduction in LiTi2(PO4)3 and Related Compounds Based on the NASICON Structure: A First-Principles Study; Chemistry of Materials 27/14 (2015) 5040−5048 Link

Ziebarth, B.; Klinsmann, M.; Eckl, T.; Elsässer, C.; Lithium diffusion in the spinel phase Li4Ti5O12 and in the rocksalt phase Li7Ti5O12 of lithium titante from first principles; Physical Review B 89/17 (2014) 174301 1-7 Link

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